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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/H_1-14e951e5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_1-14e951e5/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -366.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.248954 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.160 local terms energy: -121.510769 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 13.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -370.383626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355049 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.167 local terms energy: -120.177476 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -309.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891610 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.185 local terms energy: -105.118410 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376268 (E_RNA) where: Base-Base interactions energy: -225.038 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.156 local terms energy: -99.238228 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -293.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297359 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.845 local terms energy: -106.135584 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 11.918 (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: 2 Temperature: 1.150000 Total energy: -335.412691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.412691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.305853 (E_RNA) where: Base-Base interactions energy: -249.722 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.277 local terms energy: -98.247176 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -316.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566998 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.277 local terms energy: -113.091923 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -371.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364602 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.042 local terms energy: -113.308116 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -336.093796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.093796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.512718 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -73.285 Base-Backbone interact. energy: 1.096 local terms energy: -98.064542 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 4.419 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -255.076770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.076770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.094373 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -54.695 Base-Backbone interact. energy: 2.033 local terms energy: -107.834205 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -403.993229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.993229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.639338 (E_RNA) where: Base-Base interactions energy: -279.318 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.575 local terms energy: -137.643018 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.616587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509475 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.742 local terms energy: -128.189170 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -360.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.592288 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.257 local terms energy: -113.492217 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -390.856377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153048 (E_RNA) where: Base-Base interactions energy: -286.317 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.112 local terms energy: -115.992002 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -331.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710763 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.543 local terms energy: -114.611411 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -367.592885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.592885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.218503 (E_RNA) where: Base-Base interactions energy: -275.741 where: short stacking energy: -109.898 Base-Backbone interact. energy: 1.178 local terms energy: -102.655013 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -357.428889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.428889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.705283 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.197 local terms energy: -111.441809 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -369.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.978307 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -94.205 Base-Backbone interact. energy: -1.638 local terms energy: -106.887795 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -391.098126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.098126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460972 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -107.531 Base-Backbone interact. energy: -0.238 local terms energy: -114.037880 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -267.696461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570159 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.130 local terms energy: -87.509548 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 19.874 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012551 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.250 local terms energy: -122.390395 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 8.890 (S_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: 4 Temperature: 0.950000 Total energy: -407.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.241399 (E_RNA) where: Base-Base interactions energy: -286.198 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.263 local terms energy: -125.780451 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 4.493 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -428.646440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067517 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.002 local terms energy: -125.810831 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -358.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074283 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.413 local terms energy: -100.010887 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 5.866 (S_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: 4 Temperature: 1.100000 Total energy: -364.301831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.301831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.879404 (E_RNA) where: Base-Base interactions energy: -255.591 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.494 local terms energy: -119.917993 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -336.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240953 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -87.441 Base-Backbone interact. energy: 0.128 local terms energy: -109.071825 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 15.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -382.122827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.122827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034345 (E_RNA) where: Base-Base interactions energy: -271.629 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.375 local terms energy: -117.029601 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -383.845808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.845808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.035204 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.001 local terms energy: -118.585781 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 13.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -428.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.015775 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -106.406 Base-Backbone interact. energy: 0.152 local terms energy: -126.602956 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -386.381260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.381260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.256524 (E_RNA) where: Base-Base interactions energy: -283.774 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.949 local terms energy: -105.532934 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 3.875 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.753771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998234 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -106.283 Base-Backbone interact. energy: -1.288 local terms energy: -124.562983 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -445.184503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.184503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.838141 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.004 local terms energy: -127.095643 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 4.654 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -402.655609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.763251 (E_RNA) where: Base-Base interactions energy: -284.179 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.924 local terms energy: -126.431928 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -390.533207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.533207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.089772 (E_RNA) where: Base-Base interactions energy: -293.330 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.327 local terms energy: -100.634764 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -385.199497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.199497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855347 (E_RNA) where: Base-Base interactions energy: -284.161 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.226 local terms energy: -113.468312 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 12.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -425.927047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.927047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.419626 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.400 local terms energy: -115.907580 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -320.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732313 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -90.318 Base-Backbone interact. energy: 1.007 local terms energy: -109.184228 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 18.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -443.558032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494799 (E_RNA) where: Base-Base interactions energy: -320.381 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.111 local terms energy: -128.003338 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -373.861075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.861075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309509 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.273 local terms energy: -109.997209 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -388.374960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516604 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.214 local terms energy: -116.786786 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -461.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706510 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.341 local terms energy: -127.108919 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -449.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767431 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -90.918 Base-Backbone interact. energy: 0.536 local terms energy: -121.610051 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 3.975 (S_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: 6 Temperature: 1.000000 Total energy: -396.895598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.801663 (E_RNA) where: Base-Base interactions energy: -293.851 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.181 local terms energy: -108.769904 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 5.906 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -384.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508273 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.805 local terms energy: -114.505720 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -467.414825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.414825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061017 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -117.280 Base-Backbone interact. energy: 0.239 local terms energy: -124.402414 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -398.253920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.253920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.902610 (E_RNA) where: Base-Base interactions energy: -293.506 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.589 local terms energy: -116.806810 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -460.599921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.599921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.942630 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.130 local terms energy: -120.358728 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 4.343 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774077 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.021 local terms energy: -119.176497 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 17.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -403.697484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.697484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.616812 (E_RNA) where: Base-Base interactions energy: -289.099 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.265 local terms energy: -122.252967 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -358.649180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.649180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.630872 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -103.863 Base-Backbone interact. energy: -1.274 local terms energy: -112.506898 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 15.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.372560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007603 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -122.877 Base-Backbone interact. energy: 1.297 local terms energy: -136.053056 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -447.304228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466756 (E_RNA) where: Base-Base interactions energy: -316.547 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.902 local terms energy: -133.018561 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -410.746570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.414226 (E_RNA) where: Base-Base interactions energy: -311.818 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.589 local terms energy: -104.303856 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -469.090816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.090816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774396 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -129.638 Base-Backbone interact. energy: -1.119 local terms energy: -141.045327 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 4.684 (S_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: 7 Temperature: 1.100000 Total energy: -424.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315049 (E_RNA) where: Base-Base interactions energy: -323.392 where: short stacking energy: -107.478 Base-Backbone interact. energy: -1.266 local terms energy: -107.282306 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -442.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355258 (E_RNA) where: Base-Base interactions energy: -324.033 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.384 local terms energy: -125.938323 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -403.405286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.405286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.241414 (E_RNA) where: Base-Base interactions energy: -300.812 where: short stacking energy: -106.271 Base-Backbone interact. energy: 0.159 local terms energy: -112.588328 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 9.836 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -419.440725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.440725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204704 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.430 local terms energy: -113.261255 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -338.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622944 (E_RNA) where: Base-Base interactions energy: -254.719 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.075 local terms energy: -99.829498 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 16.106 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969249 (E_RNA) where: Base-Base interactions energy: -263.959 where: short stacking energy: -84.749 Base-Backbone interact. energy: -0.582 local terms energy: -108.428426 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -465.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260134 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -118.382 Base-Backbone interact. energy: 0.398 local terms energy: -142.173584 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -33.398 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -450.793325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679949 (E_RNA) where: Base-Base interactions energy: -322.774 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.005 local terms energy: -134.900798 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.881394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.881394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786211 (E_RNA) where: Base-Base interactions energy: -349.970 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.404 local terms energy: -124.411542 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 4.905 (S_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: -402.305700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.305700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.309489 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -95.997 Base-Backbone interact. energy: 1.720 local terms energy: -112.809254 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -474.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882979 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.287 local terms energy: -140.683125 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -40.546 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -456.013410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619024 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.626 local terms energy: -126.972847 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -438.690917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828241 (E_RNA) where: Base-Base interactions energy: -315.353 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.335 local terms energy: -127.139843 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 4.137 (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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -409.133851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.133851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.645228 (E_RNA) where: Base-Base interactions energy: -299.517 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.686 local terms energy: -115.443119 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -440.254386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.254386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.942935 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -120.633 Base-Backbone interact. energy: 0.158 local terms energy: -127.802269 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -332.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831138 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -100.831 Base-Backbone interact. energy: 0.417 local terms energy: -93.895012 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -29.252 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -476.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102735 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.341 local terms energy: -136.508615 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -490.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122342 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.052 local terms energy: -141.679508 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -443.708583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.708583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.742179 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -99.294 Base-Backbone interact. energy: 1.502 local terms energy: -129.508788 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -485.699310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.699310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062254 (E_RNA) where: Base-Base interactions energy: -347.993 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.135 local terms energy: -142.934903 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -395.346504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.346504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.145883 (E_RNA) where: Base-Base interactions energy: -285.016 where: short stacking energy: -96.843 Base-Backbone interact. energy: 1.473 local terms energy: -118.602587 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 6.799 (S_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: 9 Temperature: 1.150000 Total energy: -460.777151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.777151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.982989 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -119.796 Base-Backbone interact. energy: -1.210 local terms energy: -123.611986 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -449.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.129679 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.680 local terms energy: -120.851858 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 4.993 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.454507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.454507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.076956 (E_RNA) where: Base-Base interactions energy: -330.828 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.064 local terms energy: -131.185124 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -419.000142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142143 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -122.735 Base-Backbone interact. energy: 0.514 local terms energy: -117.039494 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 10.142 (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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -311.373585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.373585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.265834 (E_RNA) where: Base-Base interactions energy: -224.186 where: short stacking energy: -90.430 Base-Backbone interact. energy: 0.702 local terms energy: -101.782494 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840602 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.637 local terms energy: -143.910840 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -458.579037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.579037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759228 (E_RNA) where: Base-Base interactions energy: -330.369 where: short stacking energy: -119.490 Base-Backbone interact. energy: 0.648 local terms energy: -132.038176 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 3.180 (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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -483.952043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.952043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870895 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -117.166 Base-Backbone interact. energy: -1.470 local terms energy: -138.436549 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -427.407272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.407272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.873776 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.009 local terms energy: -118.485139 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 7.467 (S_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: 10 Temperature: 1.100000 Total energy: -462.529798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431958 (E_RNA) where: Base-Base interactions energy: -344.419 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.182 local terms energy: -121.830468 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 3.902 (S_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: -402.795786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.795786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.622938 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -95.461 Base-Backbone interact. energy: -0.413 local terms energy: -109.206020 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -489.286579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.286579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.148468 (E_RNA) where: Base-Base interactions energy: -354.861 where: short stacking energy: -139.172 Base-Backbone interact. energy: 1.310 local terms energy: -136.597054 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -42.901 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: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -442.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360723 (E_RNA) where: Base-Base interactions energy: -317.390 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.298 local terms energy: -129.672686 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -407.476691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.476691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.930823 (E_RNA) where: Base-Base interactions energy: -292.077 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.314 local terms energy: -131.539808 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 16.454 (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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -354.888442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.528912 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.148 local terms energy: -105.849344 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 14.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -485.609867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.313576 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -135.430 Base-Backbone interact. energy: -1.268 local terms energy: -134.193863 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.743 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -494.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.137711 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.294 local terms energy: -140.027640 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -462.108912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.108912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334516 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.090 local terms energy: -139.206568 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -464.968307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.968307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422053 (E_RNA) where: Base-Base interactions energy: -330.390 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.317 local terms energy: -138.715037 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 4.454 (S_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: 11 Temperature: 1.100000 Total energy: -418.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265385 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -100.502 Base-Backbone interact. energy: 0.743 local terms energy: -113.095173 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -30.399 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -520.691977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184843 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.088 local terms energy: -148.210948 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -377.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075466 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -91.107 Base-Backbone interact. energy: 2.348 local terms energy: -110.673456 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.855 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -409.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.163489 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -119.680 Base-Backbone interact. energy: 0.998 local terms energy: -122.920045 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 13.405 (S_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: 11 Temperature: 1.300000 Total energy: -436.419881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.419881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.556721 (E_RNA) where: Base-Base interactions energy: -321.738 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.045 local terms energy: -118.773842 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -341.030811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.251818 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -92.498 Base-Backbone interact. energy: 1.579 local terms energy: -104.764688 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -502.495947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550278 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -129.028 Base-Backbone interact. energy: 2.081 local terms energy: -141.517313 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -474.630157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279656 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -122.796 Base-Backbone interact. energy: -1.349 local terms energy: -130.758765 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -470.556464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.556464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763932 (E_RNA) where: Base-Base interactions energy: -331.501 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.018 local terms energy: -141.244855 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 2.207 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.514974 (E_RNA) where: Base-Base interactions energy: -341.659 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.096 local terms energy: -133.759894 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -539.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614248 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.001 local terms energy: -147.668449 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -415.743168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.743168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.806824 (E_RNA) where: Base-Base interactions energy: -285.384 where: short stacking energy: -103.223 Base-Backbone interact. energy: 0.782 local terms energy: -140.205478 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -414.405270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.405270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.995082 (E_RNA) where: Base-Base interactions energy: -292.610 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.440 local terms energy: -128.944874 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -382.029667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.334639 (E_RNA) where: Base-Base interactions energy: -289.027 where: short stacking energy: -91.746 Base-Backbone interact. energy: -1.638 local terms energy: -98.669693 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 7.305 (S_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: -449.993726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.657314 (E_RNA) where: Base-Base interactions energy: -335.261 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.833 local terms energy: -116.563964 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -349.930144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.008937 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.279 local terms energy: -109.441567 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -505.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559038 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -124.840 Base-Backbone interact. energy: 0.534 local terms energy: -148.784858 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -481.911551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369670 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.177 local terms energy: -135.352034 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -476.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.220998 (E_RNA) where: Base-Base interactions energy: -346.572 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.743 local terms energy: -133.905915 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -544.913423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.913423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.418844 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.002 local terms energy: -161.310518 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.286 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -451.276196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526089 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.100 local terms energy: -121.042997 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -441.413277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750964 (E_RNA) where: Base-Base interactions energy: -319.610 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.252 local terms energy: -125.889178 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -394.130820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.130820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.072739 (E_RNA) where: Base-Base interactions energy: -290.423 where: short stacking energy: -91.329 Base-Backbone interact. energy: 1.376 local terms energy: -111.026298 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598320 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.205 local terms energy: -126.467430 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -331.537688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.537688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.643032 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.501 local terms energy: -97.778726 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -343.576070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593125 (E_RNA) where: Base-Base interactions energy: -256.432 where: short stacking energy: -88.849 Base-Backbone interact. energy: 0.516 local terms energy: -102.677384 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 15.017 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -501.232791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104165 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -128.291 Base-Backbone interact. energy: 1.302 local terms energy: -142.777845 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -487.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041642 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.373 local terms energy: -138.767680 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -556.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960597 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.004 local terms energy: -157.114360 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -466.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921003 (E_RNA) where: Base-Base interactions energy: -340.578 where: short stacking energy: -120.233 Base-Backbone interact. energy: 1.283 local terms energy: -133.414669 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -449.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.168686 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.502 local terms energy: -127.355988 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 6.955 (S_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: 14 Temperature: 1.150000 Total energy: -472.408177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.462517 (E_RNA) where: Base-Base interactions energy: -339.246 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.392 local terms energy: -139.025056 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -395.894952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.894952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.556409 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.227 local terms energy: -117.679917 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -462.187595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.187595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.665908 (E_RNA) where: Base-Base interactions energy: -324.969 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.680 local terms energy: -144.017248 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 7.478 (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: 14 Temperature: 1.300000 Total energy: -362.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345578 (E_RNA) where: Base-Base interactions energy: -261.202 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.224 local terms energy: -110.918963 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 9.801 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -372.671110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382816 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.370 local terms energy: -116.188594 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -497.986009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.986009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672933 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.552 local terms energy: -150.528648 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.143 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -558.083097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324035 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.738886 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774467 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -108.919 Base-Backbone interact. energy: 0.517 local terms energy: -136.899933 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.197 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -448.865675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.865675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073351 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.407 local terms energy: -118.123780 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.852405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048938 (E_RNA) where: Base-Base interactions energy: -338.183 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.096 local terms energy: -135.387232 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -420.111488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761898 (E_RNA) where: Base-Base interactions energy: -303.642 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.127 local terms energy: -121.992483 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -27.845 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.497400 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -128.897 Base-Backbone interact. energy: 0.050 local terms energy: -129.980585 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -461.418311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108674 (E_RNA) where: Base-Base interactions energy: -342.394 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.768 local terms energy: -122.946768 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -362.146142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.914055 (E_RNA) where: Base-Base interactions energy: -263.751 where: short stacking energy: -88.619 Base-Backbone interact. energy: -1.504 local terms energy: -107.659385 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -1.890 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -422.306193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.081628 (E_RNA) where: Base-Base interactions energy: -305.614 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.134 local terms energy: -120.333604 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -36.758 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -567.360979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669855 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.077 local terms energy: -154.123837 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -490.062674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.062674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.004389 (E_RNA) where: Base-Base interactions energy: -359.428 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.198 local terms energy: -132.378873 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -485.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.277292 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.257 local terms energy: -133.621081 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -457.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.074712 (E_RNA) where: Base-Base interactions energy: -329.849 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.193 local terms energy: -132.033010 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -456.045957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.045957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.334167 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -115.857 Base-Backbone interact. energy: 0.142 local terms energy: -132.979261 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -422.955708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.955708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347106 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -105.553 Base-Backbone interact. energy: -0.688 local terms energy: -125.897468 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -470.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025607 (E_RNA) where: Base-Base interactions energy: -332.129 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.277 local terms energy: -140.067448 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -456.255906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763180 (E_RNA) where: Base-Base interactions energy: -341.302 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.311 local terms energy: -117.150197 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -490.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371165 (E_RNA) where: Base-Base interactions energy: -356.606 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.064 local terms energy: -133.701380 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -47.459 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -342.976114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.976114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587655 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -83.622 Base-Backbone interact. energy: -1.713 local terms energy: -103.862878 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 12.612 (S_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: 17 Temperature: 0.900000 Total energy: -570.156037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222802 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.216 local terms energy: -156.674056 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -491.851913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.851913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639287 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.153 local terms energy: -133.226510 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -39.340 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: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -462.656841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.656841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.754917 (E_RNA) where: Base-Base interactions energy: -335.143 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.019 local terms energy: -129.593063 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -459.270172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.737096 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.140 local terms energy: -108.225571 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 7.467 (S_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: 17 Temperature: 1.100000 Total energy: -452.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973388 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.522 local terms energy: -135.695280 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 13.311 (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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.796884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.796884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.393606 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -132.711 Base-Backbone interact. energy: 2.102 local terms energy: -133.543170 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 6.597 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -432.336623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.336623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.436683 (E_RNA) where: Base-Base interactions energy: -318.369 where: short stacking energy: -112.110 Base-Backbone interact. energy: 0.336 local terms energy: -132.403808 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 18.100 (S_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: -509.880614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.880614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983420 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.016 local terms energy: -149.128679 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.751 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -456.062073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.836848 (E_RNA) where: Base-Base interactions energy: -340.972 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.584 local terms energy: -118.280374 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -42.683 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -397.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.067889 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.285 local terms energy: -116.809223 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -573.131820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368893 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.828914 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.416 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -491.047593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.071342 (E_RNA) where: Base-Base interactions energy: -351.720 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.193 local terms energy: -143.503787 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 4.024 (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: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -465.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662535 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.531 local terms energy: -134.003467 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -462.334014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.334014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.912884 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.081 local terms energy: -131.668193 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -489.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475295 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.485 local terms energy: -137.163143 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -436.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.509656 (E_RNA) where: Base-Base interactions energy: -318.170 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.323 local terms energy: -130.017077 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -36.967 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -528.772012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163133 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.598 local terms energy: -142.770381 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -419.842050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.842050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.111805 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -111.363 Base-Backbone interact. energy: 0.667 local terms energy: -123.032888 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -442.485357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.485357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.695640 (E_RNA) where: Base-Base interactions energy: -346.186 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.224 local terms energy: -97.284782 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -393.951568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.951568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.706937 (E_RNA) where: Base-Base interactions energy: -288.234 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.419 local terms energy: -117.053910 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -567.914620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191027 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.133371 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.941 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -479.076153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590901 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.189 local terms energy: -139.257569 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -487.626178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882735 (E_RNA) where: Base-Base interactions energy: -345.024 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.206 local terms energy: -146.652730 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 4.257 (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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -495.083247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538978 (E_RNA) where: Base-Base interactions energy: -357.969 where: short stacking energy: -130.499 Base-Backbone interact. energy: -1.475 local terms energy: -139.095109 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -453.391274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.391274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.493229 (E_RNA) where: Base-Base interactions energy: -323.005 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.011 local terms energy: -132.477866 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -519.507088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732867 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.032 local terms energy: -134.587154 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -49.361 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: 19 Temperature: 1.200000 Total energy: -428.712449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.712449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463348 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -110.249 Base-Backbone interact. energy: 0.578 local terms energy: -124.509573 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 12.751 (S_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: 19 Temperature: 1.250000 Total energy: -464.559961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365860 (E_RNA) where: Base-Base interactions energy: -330.383 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.331 local terms energy: -139.652721 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.741 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -424.442545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.442545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.923865 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.740 local terms energy: -121.405910 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -376.336050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.336050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169702 (E_RNA) where: Base-Base interactions energy: -272.997 where: short stacking energy: -83.866 Base-Backbone interact. energy: 0.175 local terms energy: -113.347873 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -579.537503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781714 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.001 local terms energy: -169.442148 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -52.203 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -482.149704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.149704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178527 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -114.231 Base-Backbone interact. energy: 0.482 local terms energy: -140.346215 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -514.311005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.259453 (E_RNA) where: Base-Base interactions energy: -370.636 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.159 local terms energy: -148.464119 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -479.531393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065737 (E_RNA) where: Base-Base interactions energy: -338.639 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.335 local terms energy: -142.091874 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -522.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670315 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.006 local terms energy: -140.292638 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -44.579 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: 20 Temperature: 1.150000 Total energy: -452.881185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.881185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.602129 (E_RNA) where: Base-Base interactions energy: -325.324 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.023 local terms energy: -131.255745 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -467.916216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.012077 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.288 local terms energy: -134.655559 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -423.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.514456 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -96.380 Base-Backbone interact. energy: 1.069 local terms energy: -119.347026 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -440.827063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.827063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.018841 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -114.439 Base-Backbone interact. energy: 12.615 local terms energy: -125.695910 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -357.429488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.429488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.055714 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -83.388 Base-Backbone interact. energy: -1.315 local terms energy: -113.886834 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -566.983778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296754 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.539742 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -507.830743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.830743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738950 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.352 local terms energy: -138.225519 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.313 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -464.467512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.467512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.431120 (E_RNA) where: Base-Base interactions energy: -331.335 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.510 local terms energy: -139.585735 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.691477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.691477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.096619 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.008 local terms energy: -144.500153 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 2.405 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -461.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364173 (E_RNA) where: Base-Base interactions energy: -323.145 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.257 local terms energy: -144.962387 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -454.110936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.110936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.086479 (E_RNA) where: Base-Base interactions energy: -319.191 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.059 local terms energy: -136.835895 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -465.627242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.627242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568562 (E_RNA) where: Base-Base interactions energy: -342.671 where: short stacking energy: -123.683 Base-Backbone interact. energy: 0.130 local terms energy: -127.026614 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -422.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.646508 (E_RNA) where: Base-Base interactions energy: -321.417 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.135 local terms energy: -105.094520 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -29.666 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -423.015836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.864601 (E_RNA) where: Base-Base interactions energy: -314.272 where: short stacking energy: -98.589 Base-Backbone interact. energy: 0.137 local terms energy: -115.728950 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. 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: -384.376950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027501 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.665 local terms energy: -117.193608 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -569.656324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731415 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -160.967913 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.220 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -503.540197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.333196 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.245 local terms energy: -137.524509 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.022 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.624876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.771336 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.040 local terms energy: -150.565797 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -456.309091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957390 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.895 local terms energy: -126.863785 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -465.585251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.585251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.906801 (E_RNA) where: Base-Base interactions energy: -334.518 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.109 local terms energy: -134.279540 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -33.612 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: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -469.833219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553894 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.263 local terms energy: -148.980327 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -476.637869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.637869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.914622 (E_RNA) where: Base-Base interactions energy: -363.362 where: short stacking energy: -139.929 Base-Backbone interact. energy: -1.062 local terms energy: -115.491119 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.588 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -423.283217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.669865 (E_RNA) where: Base-Base interactions energy: -311.170 where: short stacking energy: -96.283 Base-Backbone interact. energy: 1.736 local terms energy: -118.235800 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -374.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.361242 (E_RNA) where: Base-Base interactions energy: -277.389 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.346 local terms energy: -103.626172 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -400.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.265538 (E_RNA) where: Base-Base interactions energy: -300.602 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.059 local terms energy: -103.603722 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 3.941 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.326322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488306 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.000 local terms energy: -158.579554 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.122 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -538.494768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888489 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.163 local terms energy: -147.038697 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -494.187067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707861 (E_RNA) where: Base-Base interactions energy: -349.613 where: short stacking energy: -133.603 Base-Backbone interact. energy: -1.760 local terms energy: -147.334907 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.895 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -460.669397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.669397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466727 (E_RNA) where: Base-Base interactions energy: -324.931 where: short stacking energy: -110.754 Base-Backbone interact. energy: 0.989 local terms energy: -141.525044 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -462.746149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.746149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.877203 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.022 local terms energy: -131.706233 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -488.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685981 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.152 local terms energy: -151.157142 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -443.548918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.548918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651252 (E_RNA) where: Base-Base interactions energy: -322.783 where: short stacking energy: -120.456 Base-Backbone interact. energy: 2.448 local terms energy: -134.316440 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -434.309453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.580174 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -121.104 Base-Backbone interact. energy: 0.866 local terms energy: -123.609726 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 6.271 (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: 23 Temperature: 1.300000 Total energy: -388.060094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.060094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.073988 (E_RNA) where: Base-Base interactions energy: -298.945 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.776 local terms energy: -100.905440 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -409.516570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.846419 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.295 local terms energy: -124.150688 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -566.217124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356511 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.002 local terms energy: -160.441787 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -544.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201055 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.027 local terms energy: -147.129504 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -45.120 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -469.012010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.012010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724136 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.096 local terms energy: -126.783644 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 3.712 (S_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: 24 Temperature: 1.050000 Total energy: -486.382597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234630 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -129.748 Base-Backbone interact. energy: -1.206 local terms energy: -142.343013 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -455.466859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.466859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116831 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.754 local terms energy: -132.486858 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 9.650 (S_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: 24 Temperature: 1.150000 Total energy: -476.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.575611 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.197 local terms energy: -139.414857 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -452.748020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087982 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -115.236 Base-Backbone interact. energy: 0.022 local terms energy: -127.770961 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -430.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.264306 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.508 local terms energy: -120.645139 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -413.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233599 (E_RNA) where: Base-Base interactions energy: -301.228 where: short stacking energy: -95.986 Base-Backbone interact. energy: 2.724 local terms energy: -118.729156 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -349.363166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.363166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273159 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -92.308 Base-Backbone interact. energy: -1.468 local terms energy: -97.729318 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -572.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560527 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.000 local terms energy: -162.401457 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.385 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -543.696484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829110 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.010 local terms energy: -149.321484 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -480.908821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.355891 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.283 local terms energy: -125.777538 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -482.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969847 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.462 local terms energy: -136.383682 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -452.657227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784521 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.623 local terms energy: -124.392602 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 5.127 (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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -476.595224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117561 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.197 local terms energy: -135.607702 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -456.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.521275 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -112.761 Base-Backbone interact. energy: 0.277 local terms energy: -136.063858 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -426.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.230799 (E_RNA) where: Base-Base interactions energy: -311.215 where: short stacking energy: -120.280 Base-Backbone interact. energy: -1.704 local terms energy: -122.311831 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -405.336532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.336532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.789478 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.069 local terms energy: -113.739617 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -382.796728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.530129 (E_RNA) where: Base-Base interactions energy: -280.990 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.636 local terms energy: -110.904134 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 9.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -579.684450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189466 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.004 local terms energy: -169.334744 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.838 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -551.984438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128218 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.018 local terms energy: -145.896353 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -488.204825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.204825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.424711 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -115.346 Base-Backbone interact. energy: 0.095 local terms energy: -140.353231 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 6.220 (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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -486.656452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185672 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.717 local terms energy: -125.484942 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -487.404470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913240 (E_RNA) where: Base-Base interactions energy: -354.054 where: short stacking energy: -127.018 Base-Backbone interact. energy: -0.497 local terms energy: -137.362164 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -436.662555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.662555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251204 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.066 local terms energy: -126.312818 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.666397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598688 (E_RNA) where: Base-Base interactions energy: -340.991 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.284 local terms energy: -129.323900 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -430.029515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.101413 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.015 local terms energy: -122.422947 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 8.072 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -419.707261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.123405 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.029 local terms energy: -103.628201 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -418.035967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.035967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.149834 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.021 local terms energy: -125.018950 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -573.158191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385096 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.000 local terms energy: -165.193991 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -554.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554530 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.013 local terms energy: -152.669694 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -481.823062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637864 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -116.821 Base-Backbone interact. energy: 0.748 local terms energy: -132.803778 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 5.815 (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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -485.697512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.697512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000370 (E_RNA) where: Base-Base interactions energy: -342.208 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.211 local terms energy: -145.581147 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.163 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -489.033842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.139725 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.985 local terms energy: -119.734131 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.401 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -473.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.925887 (E_RNA) where: Base-Base interactions energy: -343.538 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.039 local terms energy: -134.348204 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -446.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.038387 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.264 local terms energy: -126.759919 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -446.312588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.312588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.446097 (E_RNA) where: Base-Base interactions energy: -331.212 where: short stacking energy: -120.838 Base-Backbone interact. energy: -1.394 local terms energy: -121.840011 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 8.134 (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: 27 Temperature: 1.300000 Total energy: -403.247561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.418716 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -102.014 Base-Backbone interact. energy: 1.174 local terms energy: -131.739077 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -411.273675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.273675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.957257 (E_RNA) where: Base-Base interactions energy: -309.314 where: short stacking energy: -104.092 Base-Backbone interact. energy: -0.176 local terms energy: -107.445065 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -563.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841351 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.008 local terms energy: -155.285955 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.284 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -560.389503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825065 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.240 local terms energy: -156.214375 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -490.227709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.227709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.401185 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.371 local terms energy: -138.331437 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -461.320616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.827338 (E_RNA) where: Base-Base interactions energy: -343.637 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.223 local terms energy: -123.967002 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 6.507 (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: 28 Temperature: 1.100000 Total energy: -499.193110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.193110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608332 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -140.743 Base-Backbone interact. energy: -1.110 local terms energy: -127.454181 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -473.062926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828339 (E_RNA) where: Base-Base interactions energy: -343.822 where: short stacking energy: -120.931 Base-Backbone interact. energy: 0.686 local terms energy: -134.692440 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -445.659545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628909 (E_RNA) where: Base-Base interactions energy: -326.456 where: short stacking energy: -120.668 Base-Backbone interact. energy: 2.681 local terms energy: -124.854686 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -439.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014646 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.557 local terms energy: -130.257799 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -408.350437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.350437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.294592 (E_RNA) where: Base-Base interactions energy: -296.939 where: short stacking energy: -99.704 Base-Backbone interact. energy: 0.723 local terms energy: -119.078000 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.239 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -415.483235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.483235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644598 (E_RNA) where: Base-Base interactions energy: -302.213 where: short stacking energy: -107.306 Base-Backbone interact. energy: -0.749 local terms energy: -120.682669 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -565.473275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806626 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.118618 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -563.132905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190170 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.239 local terms energy: -155.944101 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.179 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -488.590039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534348 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.773 local terms energy: -129.111523 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -510.257813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.768714 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.631 local terms energy: -141.294224 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -469.269286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.476926 (E_RNA) where: Base-Base interactions energy: -342.494 where: short stacking energy: -115.451 Base-Backbone interact. energy: 0.113 local terms energy: -130.468425 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -471.156292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839277 (E_RNA) where: Base-Base interactions energy: -335.833 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.017 local terms energy: -139.988570 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 4.683 (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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -453.945830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773363 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.409 local terms energy: -127.259362 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -32.952 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -417.332117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.332117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.849513 (E_RNA) where: Base-Base interactions energy: -306.802 where: short stacking energy: -102.812 Base-Backbone interact. energy: 0.038 local terms energy: -114.085483 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -424.998148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.998148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417292 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -115.380 Base-Backbone interact. energy: -1.746 local terms energy: -126.685371 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 9.419 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -402.032255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.032255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.329372 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -105.164 Base-Backbone interact. energy: 1.605 local terms energy: -118.962942 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -582.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536411 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.165 local terms energy: -164.147329 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -560.151092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036099 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.214 local terms energy: -165.756934 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -522.350868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.131788 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -144.787 Base-Backbone interact. energy: 1.293 local terms energy: -148.308458 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -487.594461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866434 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.101 local terms energy: -130.839755 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -475.580383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.580383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059828 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.176 local terms energy: -140.228705 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -461.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551166 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -119.511 Base-Backbone interact. energy: 0.635 local terms energy: -129.171615 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -465.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857029 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.651 local terms energy: -133.971867 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -442.242647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.242647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.509145 (E_RNA) where: Base-Base interactions energy: -318.504 where: short stacking energy: -106.907 Base-Backbone interact. energy: -0.245 local terms energy: -126.890989 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -425.114876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.114876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.757126 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -115.756 Base-Backbone interact. energy: 0.611 local terms energy: -115.394828 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -390.017491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.017491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.388549 (E_RNA) where: Base-Base interactions energy: -282.352 where: short stacking energy: -99.830 Base-Backbone interact. energy: -1.159 local terms energy: -110.877360 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -565.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238640 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.005 local terms energy: -160.687238 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587241 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.044 local terms energy: -158.174263 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.924 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -512.132590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356378 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -139.629 Base-Backbone interact. energy: -1.020 local terms energy: -140.041995 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 3.224 (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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -482.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629216 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.018 local terms energy: -137.497497 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -473.015733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.015733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.103204 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -125.115 Base-Backbone interact. energy: 0.606 local terms energy: -138.075167 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -461.133828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288604 (E_RNA) where: Base-Base interactions energy: -341.550 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.160 local terms energy: -120.578019 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -33.086 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -458.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551784 (E_RNA) where: Base-Base interactions energy: -323.287 where: short stacking energy: -118.448 Base-Backbone interact. energy: 0.508 local terms energy: -138.692959 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -436.624982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.624982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.661582 (E_RNA) where: Base-Base interactions energy: -329.169 where: short stacking energy: -118.654 Base-Backbone interact. energy: 3.382 local terms energy: -122.874928 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 12.037 (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: 31 Temperature: 1.300000 Total energy: -436.706956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.706956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776034 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -102.546 Base-Backbone interact. energy: -1.114 local terms energy: -130.009484 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -413.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.319072 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -116.709 Base-Backbone interact. energy: 0.561 local terms energy: -98.478079 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 4.628 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -564.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841340 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.000 local terms energy: -162.576718 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -564.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335170 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.004 local terms energy: -164.407870 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -507.515245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051470 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.826 local terms energy: -148.611141 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 10.536 (S_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: 32 Temperature: 1.050000 Total energy: -479.295531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.295531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.216542 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -123.177 Base-Backbone interact. energy: 1.217 local terms energy: -146.593520 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 2.921 (S_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: 32 Temperature: 1.100000 Total energy: -477.697590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621124 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -130.906 Base-Backbone interact. energy: -0.186 local terms energy: -130.890172 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -471.415474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.415474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.649893 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.101 local terms energy: -134.424888 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -458.489269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.185016 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.174 local terms energy: -131.090978 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 13.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -441.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242744 (E_RNA) where: Base-Base interactions energy: -321.247 where: short stacking energy: -109.967 Base-Backbone interact. energy: -1.976 local terms energy: -119.019588 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -36.589 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -411.677935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.677935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.282553 (E_RNA) where: Base-Base interactions energy: -291.617 where: short stacking energy: -102.795 Base-Backbone interact. energy: 0.151 local terms energy: -125.816206 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 5.605 (S_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: 32 Temperature: 1.350000 Total energy: -415.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627478 (E_RNA) where: Base-Base interactions energy: -308.320 where: short stacking energy: -115.660 Base-Backbone interact. energy: -1.447 local terms energy: -110.860369 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -569.136290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486033 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.015 local terms energy: -164.542132 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.385 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: 33 Temperature: 0.950000 Total energy: -553.807341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538267 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.002 local terms energy: -156.172847 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -505.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696914 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.891 local terms energy: -134.931823 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -488.244279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.740409 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.440 local terms energy: -142.139071 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 11.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -471.799044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.799044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292346 (E_RNA) where: Base-Base interactions energy: -338.314 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.296 local terms energy: -136.682422 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -472.598373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.273798 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -128.219 Base-Backbone interact. energy: 0.554 local terms energy: -133.172279 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 7.675 (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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -461.626811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.626811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.997805 (E_RNA) where: Base-Base interactions energy: -325.035 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.160 local terms energy: -138.802279 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -453.937320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.937320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084909 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.055 local terms energy: -133.081514 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -422.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.302694 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.266 local terms energy: -113.918026 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -408.190958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.190958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.953086 (E_RNA) where: Base-Base interactions energy: -303.891 where: short stacking energy: -112.934 Base-Backbone interact. energy: 0.350 local terms energy: -114.411665 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 9.762 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -569.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587517 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.012 local terms energy: -164.365228 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -564.978373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190810 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.003 local terms energy: -162.343994 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -521.619882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.619882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886521 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.650 local terms energy: -138.528685 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -42.674 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -476.564155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020043 (E_RNA) where: Base-Base interactions energy: -340.909 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.397 local terms energy: -140.714640 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -485.174578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.174578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608212 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -133.534 Base-Backbone interact. energy: 0.535 local terms energy: -130.880557 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -470.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.037151 (E_RNA) where: Base-Base interactions energy: -343.578 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.679 local terms energy: -128.780171 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -470.086007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.086007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.642696 (E_RNA) where: Base-Base interactions energy: -338.951 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.158 local terms energy: -134.533717 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -462.812299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.812299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822519 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -115.580 Base-Backbone interact. energy: 1.108 local terms energy: -115.840263 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -35.845 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -434.656758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.656758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894929 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -109.783 Base-Backbone interact. energy: 1.856 local terms energy: -127.640519 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 2.238 (S_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: 34 Temperature: 1.350000 Total energy: -382.146504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.146504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596340 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.180 local terms energy: -110.330769 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -559.843805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131348 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -152.272 Base-Backbone interact. energy: 0.005 local terms energy: -161.978369 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.420 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: 35 Temperature: 0.950000 Total energy: -564.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668482 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.002 local terms energy: -168.991578 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -522.446257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.446257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377041 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.744 local terms energy: -156.851272 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 3.931 (S_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: 35 Temperature: 1.050000 Total energy: -482.768358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693856 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -128.099 Base-Backbone interact. energy: 2.717 local terms energy: -132.292060 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -38.515 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -474.299758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.778178 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -125.474 Base-Backbone interact. energy: 0.649 local terms energy: -142.774342 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -466.372168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.372168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505681 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -119.989 Base-Backbone interact. energy: 0.157 local terms energy: -135.038796 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -34.551 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -475.981528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842859 (E_RNA) where: Base-Base interactions energy: -358.151 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.124 local terms energy: -118.567921 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -458.498586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.459499 (E_RNA) where: Base-Base interactions energy: -340.768 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.826 local terms energy: -118.865897 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.467 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -413.106806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.106806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261700 (E_RNA) where: Base-Base interactions energy: -284.333 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.551 local terms energy: -138.377980 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -374.805049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.106215 (E_RNA) where: Base-Base interactions energy: -286.649 where: short stacking energy: -105.241 Base-Backbone interact. energy: -1.045 local terms energy: -101.411847 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 14.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -567.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455915 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.026 local terms energy: -166.015344 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.704 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: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -561.700141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194371 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.003 local terms energy: -158.170263 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -51.826 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -525.851198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259176 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -140.111 Base-Backbone interact. energy: 0.852 local terms energy: -150.165319 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -492.447136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.140752 (E_RNA) where: Base-Base interactions energy: -356.480 where: short stacking energy: -118.224 Base-Backbone interact. energy: -1.154 local terms energy: -139.506761 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.609 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -484.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.331463 (E_RNA) where: Base-Base interactions energy: -355.932 where: short stacking energy: -128.290 Base-Backbone interact. energy: 1.033 local terms energy: -135.432317 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -468.755564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.755564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.121706 (E_RNA) where: Base-Base interactions energy: -328.135 where: short stacking energy: -125.731 Base-Backbone interact. energy: 2.618 local terms energy: -148.604781 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -480.274770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.807304 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -124.763 Base-Backbone interact. energy: -2.969 local terms energy: -135.383441 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -469.706540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.706540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.243101 (E_RNA) where: Base-Base interactions energy: -343.712 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.245 local terms energy: -130.286186 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -402.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.279648 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -106.234 Base-Backbone interact. energy: 1.892 local terms energy: -118.843214 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 16.830 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -408.204346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.204346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.846292 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -110.821 Base-Backbone interact. energy: 1.162 local terms energy: -111.563235 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.203 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -565.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469603 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.603 local terms energy: -160.951336 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -51.039 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -568.684215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889246 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.014 local terms energy: -163.994757 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -521.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.854870 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.863 local terms energy: -134.187486 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -494.480303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.480303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.705523 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.784 local terms energy: -131.607319 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.882 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -480.480473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.480473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108782 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -134.035 Base-Backbone interact. energy: 1.867 local terms energy: -133.355416 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 5.628 (S_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: 37 Temperature: 1.150000 Total energy: -479.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.962100 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -129.368 Base-Backbone interact. energy: 1.347 local terms energy: -131.976007 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -469.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.327456 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.165 local terms energy: -118.906928 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -468.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.735396 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.109 local terms energy: -122.267939 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -389.287181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.588084 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.958 local terms energy: -126.996084 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -415.918441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.918441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.665166 (E_RNA) where: Base-Base interactions energy: -296.314 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.632 local terms energy: -120.720061 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -570.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946068 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.124 local terms energy: -167.257595 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -558.831756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148747 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.609 local terms energy: -168.326990 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -511.355574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.355574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316111 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -136.799 Base-Backbone interact. energy: 1.721 local terms energy: -142.961325 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -40.031 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -520.967810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537804 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.344 local terms energy: -151.740647 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 4.570 (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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.517962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971687 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -134.591 Base-Backbone interact. energy: 0.723 local terms energy: -129.482723 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -461.645158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419026 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -124.085 Base-Backbone interact. energy: 0.127 local terms energy: -128.416796 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -470.516503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443663 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -136.091 Base-Backbone interact. energy: 0.230 local terms energy: -128.286391 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -462.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.330631 (E_RNA) where: Base-Base interactions energy: -345.270 where: short stacking energy: -126.614 Base-Backbone interact. energy: 1.651 local terms energy: -126.614827 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -416.436869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.436869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.579917 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -109.757 Base-Backbone interact. energy: 0.180 local terms energy: -121.403353 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -395.528282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.431647 (E_RNA) where: Base-Base interactions energy: -289.270 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.610 local terms energy: -114.551608 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -570.165854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241517 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.741467 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -557.856443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407276 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.024 local terms energy: -154.384395 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -509.295697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.295697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381095 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.728 local terms energy: -146.903631 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -526.223669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888071 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.582 local terms energy: -148.776150 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -486.692248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.692248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672516 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -127.220 Base-Backbone interact. energy: 2.260 local terms energy: -135.780485 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.980 (S_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: 39 Temperature: 1.150000 Total energy: -466.257495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.257495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304445 (E_RNA) where: Base-Base interactions energy: -333.039 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.218 local terms energy: -136.046911 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 3.047 (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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -469.458775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.458775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006152 (E_RNA) where: Base-Base interactions energy: -349.727 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.296 local terms energy: -121.983411 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.337 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -439.663727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.000514 (E_RNA) where: Base-Base interactions energy: -323.420 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.934 local terms energy: -120.647062 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -415.421497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.421497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105859 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -112.483 Base-Backbone interact. energy: 2.493 local terms energy: -117.160267 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -405.422603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.422603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.205507 (E_RNA) where: Base-Base interactions energy: -296.646 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.618 local terms energy: -117.941859 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -580.761154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915874 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.000 local terms energy: -165.148903 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -51.449 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: 40 Temperature: 0.950000 Total energy: -564.662326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765221 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -152.827 Base-Backbone interact. energy: 0.270 local terms energy: -163.609515 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -521.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.005402 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.789 local terms energy: -146.374142 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -511.451230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.789602 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -130.137 Base-Backbone interact. energy: -1.784 local terms energy: -139.542629 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -488.862495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035829 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.271 local terms energy: -136.078955 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -464.991140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283599 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -113.491 Base-Backbone interact. energy: 0.746 local terms energy: -123.871439 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -459.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.122231 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.903 local terms energy: -115.536908 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -471.116633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802011 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.387 local terms energy: -135.068479 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -399.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.777300 (E_RNA) where: Base-Base interactions energy: -303.558 where: short stacking energy: -101.750 Base-Backbone interact. energy: 2.408 local terms energy: -112.626715 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 14.126 (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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -376.337366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.344506 (E_RNA) where: Base-Base interactions energy: -283.837 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.099 local terms energy: -100.408265 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 8.007 (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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -574.094205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228870 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.377935 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -49.692 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: 41 Temperature: 0.950000 Total energy: -556.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492136 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.069 local terms energy: -159.467825 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.564752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480844 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.381 local terms energy: -151.661465 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.047 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -501.494312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309459 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.109 local terms energy: -138.106710 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -497.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.119228 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -129.235 Base-Backbone interact. energy: 0.005 local terms energy: -143.789192 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 5.897 (S_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: 41 Temperature: 1.150000 Total energy: -455.587640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389505 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.375 local terms energy: -127.091315 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 11.802 (S_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: 41 Temperature: 1.200000 Total energy: -460.279585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.279585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.104212 (E_RNA) where: Base-Base interactions energy: -332.699 where: short stacking energy: -123.175 Base-Backbone interact. energy: 0.259 local terms energy: -133.664136 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 5.825 (S_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: 41 Temperature: 1.250000 Total energy: -426.545649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.545649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.450803 (E_RNA) where: Base-Base interactions energy: -300.618 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.355 local terms energy: -134.477346 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 8.905 (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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -450.425942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.425942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.788252 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -124.591 Base-Backbone interact. energy: 0.326 local terms energy: -111.864606 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -323.228706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.082098 (E_RNA) where: Base-Base interactions energy: -245.254 where: short stacking energy: -85.071 Base-Backbone interact. energy: -0.388 local terms energy: -90.439964 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 12.853 (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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -568.882433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126221 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.171578 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -554.465455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626994 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.018 local terms energy: -160.174022 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -515.706450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325625 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -131.545 Base-Backbone interact. energy: 2.003 local terms energy: -148.049891 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.350 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -528.144958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854505 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -145.176 Base-Backbone interact. energy: 0.253 local terms energy: -141.641773 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.037463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.037463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.137013 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.455 local terms energy: -134.278019 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -474.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270329 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -124.849 Base-Backbone interact. energy: -1.643 local terms energy: -140.901972 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 9.046 (S_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: 42 Temperature: 1.200000 Total energy: -448.356969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.356969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.699996 (E_RNA) where: Base-Base interactions energy: -329.974 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.119 local terms energy: -119.607048 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -409.048018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.048018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.248484 (E_RNA) where: Base-Base interactions energy: -283.889 where: short stacking energy: -94.770 Base-Backbone interact. energy: -1.335 local terms energy: -132.024225 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -464.476834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.476834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624458 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -121.597 Base-Backbone interact. energy: 1.218 local terms energy: -129.718839 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -338.900140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.908824 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.271 local terms energy: -100.302244 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -571.164563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355871 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.015 local terms energy: -165.722350 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.735 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: 43 Temperature: 0.950000 Total energy: -561.840699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269281 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.006 local terms energy: -149.809635 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -511.879844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108441 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -136.039 Base-Backbone interact. energy: 4.475 local terms energy: -142.380851 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -523.280063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539043 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -140.760 Base-Backbone interact. energy: -1.028 local terms energy: -145.466963 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.948 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: 43 Temperature: 1.100000 Total energy: -499.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400093 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -134.551 Base-Backbone interact. energy: -1.267 local terms energy: -134.789601 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -446.267111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.267111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043177 (E_RNA) where: Base-Base interactions energy: -337.064 where: short stacking energy: -117.157 Base-Backbone interact. energy: 0.643 local terms energy: -117.622661 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 7.776 (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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -463.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.236721 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.332 local terms energy: -126.640548 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -475.423944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.836984 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.183 local terms energy: -132.690123 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -404.237086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.237086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145281 (E_RNA) where: Base-Base interactions energy: -303.248 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.684 local terms energy: -108.213231 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -370.826180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.826180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564493 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -93.364 Base-Backbone interact. energy: -0.056 local terms energy: -124.010178 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 12.738 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -562.967939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252784 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.002 local terms energy: -155.019691 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -564.358345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469596 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.001 local terms energy: -159.245468 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -49.977 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -526.955299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404193 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.303 local terms energy: -156.247612 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 4.449 (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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -501.452046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.452046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.829826 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -126.541 Base-Backbone interact. energy: 0.882 local terms energy: -136.950400 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -508.885403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929314 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -136.706 Base-Backbone interact. energy: -1.701 local terms energy: -145.350884 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -455.828823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.828823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988822 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.845 local terms energy: -125.696626 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -470.309261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156098 (E_RNA) where: Base-Base interactions energy: -346.900 where: short stacking energy: -122.049 Base-Backbone interact. energy: 0.282 local terms energy: -124.537749 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -452.258945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.258945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062050 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.499 local terms energy: -125.858287 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -398.037578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.037578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789782 (E_RNA) where: Base-Base interactions energy: -293.241 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.832 local terms energy: -111.717579 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -395.235491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.235491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197589 (E_RNA) where: Base-Base interactions energy: -287.020 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.150 local terms energy: -115.027047 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -569.722580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831004 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.001 local terms energy: -170.047696 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -52.180 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -563.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644215 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.001 local terms energy: -159.206747 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -523.290139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597992 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.380 local terms energy: -150.523656 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -515.421426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929995 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.236 local terms energy: -151.527765 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -492.412152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.558242 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.224 local terms energy: -141.909064 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -486.736430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.509614 (E_RNA) where: Base-Base interactions energy: -358.711 where: short stacking energy: -129.663 Base-Backbone interact. energy: 2.566 local terms energy: -132.365114 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.730 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -451.758086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.758086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380323 (E_RNA) where: Base-Base interactions energy: -331.388 where: short stacking energy: -113.474 Base-Backbone interact. energy: 0.159 local terms energy: -129.150921 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -426.340724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.340724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.775699 (E_RNA) where: Base-Base interactions energy: -308.628 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.170 local terms energy: -127.650669 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -392.698395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.698395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.266989 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -94.599 Base-Backbone interact. energy: -1.023 local terms energy: -115.865655 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -404.238865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.238865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.326899 (E_RNA) where: Base-Base interactions energy: -291.961 where: short stacking energy: -99.637 Base-Backbone interact. energy: 1.676 local terms energy: -121.041385 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -573.845623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305542 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -158.754 Base-Backbone interact. energy: 0.167 local terms energy: -168.417785 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -561.106704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855322 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.188 local terms energy: -164.884774 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -522.798334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.486008 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -136.484 Base-Backbone interact. energy: 1.760 local terms energy: -151.610533 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -516.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970606 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -133.874 Base-Backbone interact. energy: -1.085 local terms energy: -143.331850 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -494.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.306959 (E_RNA) where: Base-Base interactions energy: -358.911 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.421 local terms energy: -135.974921 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.779 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -491.012317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556318 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.533 local terms energy: -146.217753 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -451.431619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.431619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867794 (E_RNA) where: Base-Base interactions energy: -318.549 where: short stacking energy: -106.358 Base-Backbone interact. energy: -1.358 local terms energy: -140.960989 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 9.436 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -435.419079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.419079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825420 (E_RNA) where: Base-Base interactions energy: -322.853 where: short stacking energy: -109.235 Base-Backbone interact. energy: -0.482 local terms energy: -118.615300 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -416.386200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.386200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600202 (E_RNA) where: Base-Base interactions energy: -300.598 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.296 local terms energy: -119.706614 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -376.998178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.998178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.601022 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.324 local terms energy: -117.516723 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -566.031605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714979 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.004 local terms energy: -168.186121 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.358 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -560.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064357 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.013 local terms energy: -160.987576 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.081 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: 47 Temperature: 1.000000 Total energy: -531.161471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.161471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.425844 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -132.060 Base-Backbone interact. energy: 1.732 local terms energy: -152.728871 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.197 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -521.279200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428532 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.837 local terms energy: -134.740513 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -48.153 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -501.755717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243794 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.531 local terms energy: -137.226285 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -509.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970108 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.442 local terms energy: -130.048244 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -448.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.025994 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -121.514 Base-Backbone interact. energy: 4.833 local terms energy: -123.799424 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -444.854463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.854463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.653259 (E_RNA) where: Base-Base interactions energy: -325.461 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.145 local terms energy: -127.504172 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -409.732463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.732463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.156589 (E_RNA) where: Base-Base interactions energy: -303.984 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.170 local terms energy: -109.002683 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -400.471852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.471852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.516531 (E_RNA) where: Base-Base interactions energy: -288.167 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.264 local terms energy: -117.086038 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 5.045 (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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -577.171034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796315 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.008 local terms energy: -169.061822 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -52.947 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -560.775323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218313 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.000 local terms energy: -158.909391 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -517.729710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758077 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.521 local terms energy: -150.705196 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -525.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422777 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -148.806 Base-Backbone interact. energy: 3.825 local terms energy: -151.983329 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -498.945280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.945280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747934 (E_RNA) where: Base-Base interactions energy: -357.186 where: short stacking energy: -132.152 Base-Backbone interact. energy: 0.736 local terms energy: -143.297933 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.604 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -480.083282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.083282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.860773 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.589 local terms energy: -137.014674 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.777 (S_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: 48 Temperature: 1.200000 Total energy: -423.828129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.828129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.941978 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -110.405 Base-Backbone interact. energy: 2.766 local terms energy: -115.437626 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -439.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.030897 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.089 local terms energy: -117.147342 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -427.825053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.825053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.350182 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.939 local terms energy: -114.102070 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 4.525 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -396.972051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.972051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.782018 (E_RNA) where: Base-Base interactions energy: -282.105 where: short stacking energy: -100.149 Base-Backbone interact. energy: -2.010 local terms energy: -120.667087 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -33.028 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -569.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335777 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -162.054 Base-Backbone interact. energy: 0.289 local terms energy: -161.544547 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.161 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: 49 Temperature: 0.950000 Total energy: -560.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374392 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.001 local terms energy: -158.432558 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -509.892868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719158 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.480 local terms energy: -144.152348 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.331 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -512.835261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970008 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -129.536 Base-Backbone interact. energy: -1.029 local terms energy: -140.103816 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -512.547180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171237 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.185 local terms energy: -143.690387 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -480.110913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.110913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535128 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -124.898 Base-Backbone interact. energy: 0.362 local terms energy: -128.013101 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -36.476 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -430.453962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.453962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430116 (E_RNA) where: Base-Base interactions energy: -317.001 where: short stacking energy: -109.444 Base-Backbone interact. energy: 0.915 local terms energy: -118.344599 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -445.595056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.806548 (E_RNA) where: Base-Base interactions energy: -339.747 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.073 local terms energy: -109.986908 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -426.273939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.273939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.410735 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -107.567 Base-Backbone interact. energy: -1.116 local terms energy: -111.007430 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 4.137 (S_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: 49 Temperature: 1.350000 Total energy: -379.301896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.301896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.275127 (E_RNA) where: Base-Base interactions energy: -276.010 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.085 local terms energy: -113.180136 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -582.084657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549638 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.001 local terms energy: -169.107838 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -561.071028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603793 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.033 local terms energy: -162.273457 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -51.532 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: 50 Temperature: 1.000000 Total energy: -533.949416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841652 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -145.058 Base-Backbone interact. energy: 1.218 local terms energy: -148.260645 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -513.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472790 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.599 local terms energy: -152.691466 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -501.524958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.562489 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.969 local terms energy: -136.566118 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -493.552342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.552342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.956123 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -125.748 Base-Backbone interact. energy: 0.105 local terms energy: -139.037268 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -469.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391934 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.060 local terms energy: -137.488900 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 4.524 (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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -426.727109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.727109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.333994 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -111.110 Base-Backbone interact. energy: 1.026 local terms energy: -126.601529 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -424.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.204151 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -101.941 Base-Backbone interact. energy: 0.043 local terms energy: -121.384723 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -354.585412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.982121 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.540 local terms energy: -108.256022 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -565.488753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816994 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.123 local terms energy: -153.397940 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.328 (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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -566.822771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998778 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.003 local terms energy: -157.736909 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -528.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255854 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.295 local terms energy: -147.268875 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -39.089 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -533.358080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700635 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.572 local terms energy: -150.466188 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.178 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -495.248671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.248671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688685 (E_RNA) where: Base-Base interactions energy: -361.259 where: short stacking energy: -128.112 Base-Backbone interact. energy: 0.230 local terms energy: -135.659577 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -489.937694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868522 (E_RNA) where: Base-Base interactions energy: -356.762 where: short stacking energy: -132.096 Base-Backbone interact. energy: 0.051 local terms energy: -134.834186 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -454.324754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.324754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.161238 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.012 local terms energy: -122.313633 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -441.780181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.780181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737424 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -111.247 Base-Backbone interact. energy: 0.427 local terms energy: -132.044688 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -437.538659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.936662 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -108.547 Base-Backbone interact. energy: 1.097 local terms energy: -125.372833 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -371.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443760 (E_RNA) where: Base-Base interactions energy: -288.149 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.999 local terms energy: -94.296358 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 11.602 (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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -573.515517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897783 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.042 local terms energy: -163.495626 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.670 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -561.711754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004687 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.003 local terms energy: -159.311983 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.314 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: 52 Temperature: 1.000000 Total energy: -540.036491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252047 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.390 local terms energy: -151.611346 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -46.643 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: 52 Temperature: 1.050000 Total energy: -511.891570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359268 (E_RNA) where: Base-Base interactions energy: -370.647 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.377 local terms energy: -141.334857 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -38.995 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -497.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594570 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -130.491 Base-Backbone interact. energy: 0.407 local terms energy: -139.385331 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.520 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -487.984353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794901 (E_RNA) where: Base-Base interactions energy: -349.719 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.535 local terms energy: -138.540481 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -37.841 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: 52 Temperature: 1.200000 Total energy: -445.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.396840 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -112.686 Base-Backbone interact. energy: 4.023 local terms energy: -123.057400 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -452.673463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.673463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.405635 (E_RNA) where: Base-Base interactions energy: -331.589 where: short stacking energy: -121.009 Base-Backbone interact. energy: 1.957 local terms energy: -128.824440 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -440.049721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.049721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.226487 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -121.776 Base-Backbone interact. energy: 6.627 local terms energy: -122.130493 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -371.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612469 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.687 local terms energy: -107.593346 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -575.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854198 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.003 local terms energy: -166.259750 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -567.393655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054908 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.003 local terms energy: -163.772741 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.679 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -543.610525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007995 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -146.157 Base-Backbone interact. energy: 1.050 local terms energy: -156.873198 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -505.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.641656 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -133.675 Base-Backbone interact. energy: 2.628 local terms energy: -147.008605 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -499.936798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553461 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -136.919 Base-Backbone interact. energy: 0.853 local terms energy: -136.390851 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -38.167 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -481.214210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.214210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729454 (E_RNA) where: Base-Base interactions energy: -345.614 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.303 local terms energy: -135.812005 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -431.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279064 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -129.110 Base-Backbone interact. energy: 3.245 local terms energy: -109.981999 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -452.892660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910937 (E_RNA) where: Base-Base interactions energy: -322.533 where: short stacking energy: -111.735 Base-Backbone interact. energy: 0.158 local terms energy: -137.536646 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 7.018 (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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -431.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.264820 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.560 local terms energy: -135.123113 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -384.710700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259875 (E_RNA) where: Base-Base interactions energy: -291.029 where: short stacking energy: -105.569 Base-Backbone interact. energy: 0.867 local terms energy: -101.097962 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -569.206861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597884 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.003 local terms energy: -159.370785 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -559.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884621 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.212 local terms energy: -157.268236 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -516.071285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.962143 (E_RNA) where: Base-Base interactions energy: -367.344 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.449 local terms energy: -153.169270 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 4.891 (S_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: 54 Temperature: 1.050000 Total energy: -551.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377135 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.419 local terms energy: -159.319878 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.386 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -491.641342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.148938 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.442 local terms energy: -141.248205 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.508 (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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -511.181596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.181596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.714732 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.213 local terms energy: -137.178764 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -468.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283405 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.229 local terms energy: -136.518588 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -413.905057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.533107 (E_RNA) where: Base-Base interactions energy: -292.940 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.824 local terms energy: -126.957199 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -389.383890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.383890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.822847 (E_RNA) where: Base-Base interactions energy: -298.442 where: short stacking energy: -114.902 Base-Backbone interact. energy: 1.639 local terms energy: -106.019744 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 13.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -408.261292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.947914 (E_RNA) where: Base-Base interactions energy: -303.785 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.209 local terms energy: -111.088310 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -573.469684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673058 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.000 local terms energy: -164.723603 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -558.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216693 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.001 local terms energy: -162.440586 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.115 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -515.835423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.680136 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.569 local terms energy: -146.946185 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 1.845 (S_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: 55 Temperature: 1.050000 Total energy: -532.458018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.458018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782953 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.512 local terms energy: -145.866578 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -490.875367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.875367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844766 (E_RNA) where: Base-Base interactions energy: -364.237 where: short stacking energy: -131.408 Base-Backbone interact. energy: 0.450 local terms energy: -129.309720 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -490.464816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296843 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.801 local terms energy: -136.175166 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.287 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -475.553622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.316628 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.343 local terms energy: -113.256191 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -423.630069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.630069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246424 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.594 local terms energy: -139.828900 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -412.578795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.578795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.338233 (E_RNA) where: Base-Base interactions energy: -294.576 where: short stacking energy: -95.049 Base-Backbone interact. energy: -1.116 local terms energy: -121.645484 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -409.472174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.472174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.696476 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.109 local terms energy: -117.476090 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -562.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186616 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.782247 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.727 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -564.265134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397616 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.569 local terms energy: -161.425529 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.513496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.513496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890433 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.055 local terms energy: -153.394772 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.814 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -505.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619713 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -137.480 Base-Backbone interact. energy: 2.227 local terms energy: -134.630770 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -515.499551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.499551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920568 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -131.007 Base-Backbone interact. energy: 3.296 local terms energy: -138.580354 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -481.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.750048 (E_RNA) where: Base-Base interactions energy: -348.883 where: short stacking energy: -124.283 Base-Backbone interact. energy: -1.919 local terms energy: -135.947673 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -477.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065052 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -124.925 Base-Backbone interact. energy: 5.061 local terms energy: -132.397064 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.094 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -413.490127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.490127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.135485 (E_RNA) where: Base-Base interactions energy: -293.776 where: short stacking energy: -104.731 Base-Backbone interact. energy: -1.083 local terms energy: -130.275776 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 11.645 (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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -409.480748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.480748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.196994 (E_RNA) where: Base-Base interactions energy: -292.130 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.030 local terms energy: -123.036175 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -394.446188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262505 (E_RNA) where: Base-Base interactions energy: -286.536 where: short stacking energy: -108.052 Base-Backbone interact. energy: 0.224 local terms energy: -114.950763 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 6.816 (S_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: 57 Temperature: 0.900000 Total energy: -570.893477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277458 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.000 local terms energy: -164.710207 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -562.694201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478084 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.003 local terms energy: -169.093404 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -540.083219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.083219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.339760 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.277 local terms energy: -153.806042 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.493 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -513.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.228288 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.770 local terms energy: -144.507901 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -502.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.313186 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -130.461 Base-Backbone interact. energy: 0.303 local terms energy: -145.042210 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -498.337305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.362158 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.839 local terms energy: -135.550525 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -38.452 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.074364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422296 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.278 local terms energy: -124.388586 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 2.348 (S_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: 57 Temperature: 1.250000 Total energy: -432.987469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.987469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.201057 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.193 local terms energy: -120.601057 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -420.542169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.542169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.395525 (E_RNA) where: Base-Base interactions energy: -302.340 where: short stacking energy: -107.918 Base-Backbone interact. energy: -1.055 local terms energy: -128.000883 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 10.853 (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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -384.208575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.969497 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.591 local terms energy: -128.501021 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -575.949578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086913 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.153608 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.128 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -575.879723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895446 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.239 local terms energy: -161.188411 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -541.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813927 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.501 local terms energy: -151.451748 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.091 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -503.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943842 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.629 local terms energy: -134.194937 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 2.575 (S_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: 58 Temperature: 1.100000 Total energy: -492.497596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.497596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.672015 (E_RNA) where: Base-Base interactions energy: -351.232 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.858 local terms energy: -143.581886 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -38.242 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -499.321899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.755379 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -131.874 Base-Backbone interact. energy: -1.095 local terms energy: -131.343614 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -435.218453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.218453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.158728 (E_RNA) where: Base-Base interactions energy: -319.827 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.110 local terms energy: -119.559501 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -465.577002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.577002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114985 (E_RNA) where: Base-Base interactions energy: -336.194 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.192 local terms energy: -131.728560 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.835 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -394.193930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.193930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655906 (E_RNA) where: Base-Base interactions energy: -283.993 where: short stacking energy: -89.394 Base-Backbone interact. energy: -2.169 local terms energy: -118.493669 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 10.462 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -396.340746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.340746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878990 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -97.671 Base-Backbone interact. energy: -1.080 local terms energy: -119.647285 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -24.801 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -568.704750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268192 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.002 local terms energy: -162.694703 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.556 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -542.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355742 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.310 local terms energy: -147.260707 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.560 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -557.060480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647417 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.001 local terms energy: -151.280885 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.495 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -504.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388417 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.375 local terms energy: -136.806127 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -40.798 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -509.993827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633851 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.486 local terms energy: -141.877163 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.672 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -497.010024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966609 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -131.041 Base-Backbone interact. energy: 1.508 local terms energy: -137.164230 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -432.293773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.293773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.682378 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.004 local terms energy: -125.824916 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -469.078732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.171893 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -125.516 Base-Backbone interact. energy: 0.739 local terms energy: -122.320706 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 3.093 (S_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: 59 Temperature: 1.300000 Total energy: -403.531530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845903 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -97.828 Base-Backbone interact. energy: 0.553 local terms energy: -116.642522 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -410.747495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.747495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.122352 (E_RNA) where: Base-Base interactions energy: -284.859 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.068 local terms energy: -135.195058 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 9.375 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -552.809402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051428 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.306 local terms energy: -158.686816 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.782 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -561.550206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820712 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.005 local terms energy: -165.654734 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -558.471496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736394 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.042 local terms energy: -158.718633 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -504.592998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.592998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881055 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.839 local terms energy: -143.737512 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.927 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -499.527836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.475487 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -131.497 Base-Backbone interact. energy: 5.643 local terms energy: -144.192276 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -39.661 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -487.260992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.260992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324009 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.633 local terms energy: -149.650865 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -463.735835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.735835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.180131 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.089 local terms energy: -125.501383 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.828 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -416.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.544332 (E_RNA) where: Base-Base interactions energy: -305.013 where: short stacking energy: -106.422 Base-Backbone interact. energy: 1.231 local terms energy: -119.762447 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -8.242 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 6.597 (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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -415.079506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.079506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568015 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.333 local terms energy: -117.928863 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.033 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -397.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.940574 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.650 local terms energy: -105.062267 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -548.154430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272073 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.167 local terms energy: -157.138954 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.743 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -559.493779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806745 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.002 local terms energy: -161.194386 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.654 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: 61 Temperature: 1.000000 Total energy: -563.813231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084145 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.001 local terms energy: -171.417641 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -503.577611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.945922 (E_RNA) where: Base-Base interactions energy: -353.810 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.162 local terms energy: -150.973753 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 1.368 (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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -495.258822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.258822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529633 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -128.032 Base-Backbone interact. energy: -1.667 local terms energy: -139.557280 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -491.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290442 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -122.510 Base-Backbone interact. energy: 1.358 local terms energy: -143.804071 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -41.048 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -487.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962911 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -134.379 Base-Backbone interact. energy: 2.187 local terms energy: -133.492268 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.175 (S_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: 61 Temperature: 1.250000 Total energy: -439.154407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.154407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.542749 (E_RNA) where: Base-Base interactions energy: -314.053 where: short stacking energy: -108.297 Base-Backbone interact. energy: 1.694 local terms energy: -130.481322 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -411.012763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.012763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128406 (E_RNA) where: Base-Base interactions energy: -299.012 where: short stacking energy: -110.633 Base-Backbone interact. energy: -1.194 local terms energy: -117.922266 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -364.645203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.563997 (E_RNA) where: Base-Base interactions energy: -263.355 where: short stacking energy: -90.758 Base-Backbone interact. energy: 2.955 local terms energy: -109.164256 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 4.919 (S_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: 62 Temperature: 0.900000 Total energy: -573.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196324 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.157 local terms energy: -169.649872 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.350 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -540.110477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756222 (E_RNA) where: Base-Base interactions energy: -390.615 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.279 local terms energy: -149.862841 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -563.474984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760085 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.003 local terms energy: -164.874660 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -503.800812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168331 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -128.421 Base-Backbone interact. energy: 2.807 local terms energy: -144.652403 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -491.630721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.630721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346284 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.618 local terms energy: -129.288230 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -484.112399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.635354 (E_RNA) where: Base-Base interactions energy: -346.131 where: short stacking energy: -130.141 Base-Backbone interact. energy: 0.343 local terms energy: -140.847623 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -493.070655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909317 (E_RNA) where: Base-Base interactions energy: -357.290 where: short stacking energy: -135.496 Base-Backbone interact. energy: 2.326 local terms energy: -139.944782 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -425.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292107 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -109.347 Base-Backbone interact. energy: 0.513 local terms energy: -125.339080 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -397.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.512193 (E_RNA) where: Base-Base interactions energy: -299.148 where: short stacking energy: -100.194 Base-Backbone interact. energy: 5.023 local terms energy: -113.387763 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -398.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.471892 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -98.175 Base-Backbone interact. energy: -1.785 local terms energy: -126.881549 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -570.905491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063271 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.000 local terms energy: -159.876386 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.807 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: 63 Temperature: 0.950000 Total energy: -566.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114952 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.005 local terms energy: -173.074378 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -529.410854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676891 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.288 local terms energy: -145.784363 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -496.502438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.502438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327903 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -133.224 Base-Backbone interact. energy: 2.999 local terms energy: -132.512745 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.804 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -499.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171998 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.599 local terms energy: -147.421510 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -492.610208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.610208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862406 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.456 local terms energy: -140.642434 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -487.020573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554961 (E_RNA) where: Base-Base interactions energy: -355.103 where: short stacking energy: -124.559 Base-Backbone interact. energy: 3.890 local terms energy: -136.342301 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -434.070809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.228450 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -110.612 Base-Backbone interact. energy: -1.021 local terms energy: -127.969369 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -378.433945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.349152 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -98.060 Base-Backbone interact. energy: 0.268 local terms energy: -113.680343 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -414.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.524717 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -108.791 Base-Backbone interact. energy: -2.612 local terms energy: -116.932029 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -570.631122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236723 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.003 local terms energy: -159.687031 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -562.939504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046026 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.049 local terms energy: -162.532488 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -528.207088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522969 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.094 local terms energy: -150.094278 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -496.821108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.821108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674657 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.381 local terms energy: -134.659340 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -493.288105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.288105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783202 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -128.446 Base-Backbone interact. energy: 3.971 local terms energy: -144.978611 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 4.495 (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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -492.789419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.224013 (E_RNA) where: Base-Base interactions energy: -358.043 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.680 local terms energy: -138.939713 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -478.407504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660488 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.511 local terms energy: -129.499667 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -432.151217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.151217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.281692 (E_RNA) where: Base-Base interactions energy: -321.824 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.639 local terms energy: -112.819106 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -437.887025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.653328 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -119.867 Base-Backbone interact. energy: -1.163 local terms energy: -123.481385 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -379.429799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.421647 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -94.399 Base-Backbone interact. energy: -1.105 local terms energy: -117.889678 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 6.992 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -571.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414753 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.003 local terms energy: -162.948719 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.067 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: 65 Temperature: 0.950000 Total energy: -567.850758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.850758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051250 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.011 local terms energy: -168.053721 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -533.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534472 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.240 local terms energy: -142.834248 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -500.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478630 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.735 local terms energy: -143.633470 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 3.296 (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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -499.514243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.514243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115918 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.458 local terms energy: -143.730531 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -40.034 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -486.024289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788266 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -132.351 Base-Backbone interact. energy: 4.963 local terms energy: -141.788167 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469666 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -128.844 Base-Backbone interact. energy: 0.570 local terms energy: -136.677706 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -448.225018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.225018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.046884 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -111.622 Base-Backbone interact. energy: 1.791 local terms energy: -130.572974 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 5.822 (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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -421.556291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.893994 (E_RNA) where: Base-Base interactions energy: -307.634 where: short stacking energy: -112.122 Base-Backbone interact. energy: 0.012 local terms energy: -120.271695 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -37.062 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -397.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.649208 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -100.256 Base-Backbone interact. energy: -2.151 local terms energy: -110.681599 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -563.210002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639192 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.015 local terms energy: -166.514767 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.119 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -565.799088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114680 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.000 local terms energy: -156.354298 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.294 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -537.162370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310838 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.386 local terms energy: -142.323003 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -501.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.593557 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -138.109 Base-Backbone interact. energy: 4.497 local terms energy: -147.901072 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -42.397 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -496.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.312274 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.578 local terms energy: -138.779500 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -485.794779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.794779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525538 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.567 local terms energy: -129.901585 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -471.757531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.757531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765587 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.264 local terms energy: -127.726247 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -469.676294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.676294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.444883 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -125.316 Base-Backbone interact. energy: -1.966 local terms energy: -125.132365 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -373.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253540 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.673 local terms energy: -103.653325 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 13.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -418.103693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.103693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.866695 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -118.982 Base-Backbone interact. energy: -1.098 local terms energy: -112.000762 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 7.763 (S_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: -572.409502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736467 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.006 local terms energy: -170.314163 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -555.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188987 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.250 local terms energy: -157.466988 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.526 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -555.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398109 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.003 local terms energy: -154.182881 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.278 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -503.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293628 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.822 local terms energy: -139.259223 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 2.570 (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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -482.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234382 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.441 local terms energy: -128.055095 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -478.932659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.932659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.146678 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -123.767 Base-Backbone interact. energy: 0.593 local terms energy: -127.474944 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 3.214 (S_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: 67 Temperature: 1.200000 Total energy: -481.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.803444 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.438 local terms energy: -137.618508 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -455.068759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.068759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.426256 (E_RNA) where: Base-Base interactions energy: -325.898 where: short stacking energy: -114.264 Base-Backbone interact. energy: 0.260 local terms energy: -130.788093 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -396.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177606 (E_RNA) where: Base-Base interactions energy: -289.577 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.520 local terms energy: -115.492494 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -427.625047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.625047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.554834 (E_RNA) where: Base-Base interactions energy: -312.232 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.457 local terms energy: -121.866220 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -569.858863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310407 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.009 local terms energy: -166.994515 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -549.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208977 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.315 local terms energy: -162.364904 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.794 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -562.320396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768026 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.280 local terms energy: -166.597815 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.405 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -507.077346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676336 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -141.018 Base-Backbone interact. energy: 0.909 local terms energy: -142.992182 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -37.686 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -500.250742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.198021 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.314 local terms energy: -142.147765 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -484.581211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979040 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.971 local terms energy: -136.817800 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -473.232044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.006401 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -117.677 Base-Backbone interact. energy: -0.300 local terms energy: -130.239937 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.207 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -487.355323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.058581 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -120.211 Base-Backbone interact. energy: 1.361 local terms energy: -138.198943 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -419.098520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.098520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.170051 (E_RNA) where: Base-Base interactions energy: -300.023 where: short stacking energy: -111.408 Base-Backbone interact. energy: 0.127 local terms energy: -128.273616 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -380.898767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.898767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.826170 (E_RNA) where: Base-Base interactions energy: -291.764 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.341 local terms energy: -102.013102 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -571.672326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952673 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.123 local terms energy: -166.683235 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -51.579 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -564.095922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337560 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.157 local terms energy: -158.017846 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.442 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: 69 Temperature: 1.000000 Total energy: -540.598479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845872 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.472 local terms energy: -149.400985 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -507.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216425 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.452 local terms energy: -149.066019 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -492.243592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.243592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.051185 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.013 local terms energy: -135.607851 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -37.696 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -488.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353268 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -135.228 Base-Backbone interact. energy: 2.922 local terms energy: -122.484896 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -464.797228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.519967 (E_RNA) where: Base-Base interactions energy: -336.935 where: short stacking energy: -119.149 Base-Backbone interact. energy: 0.140 local terms energy: -128.724986 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -476.068051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.068051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742252 (E_RNA) where: Base-Base interactions energy: -344.555 where: short stacking energy: -125.865 Base-Backbone interact. energy: -1.444 local terms energy: -132.743246 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -38.893 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -415.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077922 (E_RNA) where: Base-Base interactions energy: -298.644 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.779 local terms energy: -123.654732 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 7.106 (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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -388.937211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.937211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.823751 (E_RNA) where: Base-Base interactions energy: -286.701 where: short stacking energy: -99.700 Base-Backbone interact. energy: 0.781 local terms energy: -112.903466 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 9.887 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -569.109627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509872 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.018230 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -574.344118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695983 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.001 local terms energy: -170.404917 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.352 (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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -542.059248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394749 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.295 local terms energy: -160.639600 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -43.266 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -512.403341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471271 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -138.723 Base-Backbone interact. energy: 2.244 local terms energy: -146.345361 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.540 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -500.375482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348270 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -129.438 Base-Backbone interact. energy: 0.553 local terms energy: -140.356849 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -41.226 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -492.226402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.226402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.010914 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.780 local terms energy: -145.752339 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -40.290 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -486.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.956317 (E_RNA) where: Base-Base interactions energy: -349.593 where: short stacking energy: -124.425 Base-Backbone interact. energy: -1.265 local terms energy: -139.929042 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -461.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.956890 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -118.925 Base-Backbone interact. energy: -1.120 local terms energy: -138.661617 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -440.170199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.441123 (E_RNA) where: Base-Base interactions energy: -335.133 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.574 local terms energy: -113.733703 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 9.271 (S_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: -377.755971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.755971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954390 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -97.106 Base-Backbone interact. energy: 1.537 local terms energy: -103.259593 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 4.198 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -568.694746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781791 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.002 local terms energy: -161.053446 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -559.013182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377241 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.574264 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.356 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: 71 Temperature: 1.000000 Total energy: -538.743052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361655 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.537 local terms energy: -159.283104 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -44.822 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -509.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252506 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.711 local terms energy: -145.737595 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -500.004648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.004648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603133 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.417 local terms energy: -131.164804 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -481.782563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355856 (E_RNA) where: Base-Base interactions energy: -351.297 where: short stacking energy: -131.583 Base-Backbone interact. energy: -1.369 local terms energy: -130.994779 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -480.475235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.418859 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.346 local terms energy: -125.152829 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -470.412462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.189065 (E_RNA) where: Base-Base interactions energy: -340.550 where: short stacking energy: -114.383 Base-Backbone interact. energy: -1.682 local terms energy: -131.956473 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 3.777 (S_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: -413.724359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.724359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.936697 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -115.955 Base-Backbone interact. energy: 6.545 local terms energy: -114.682657 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -370.954462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862862 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -82.360 Base-Backbone interact. energy: -0.422 local terms energy: -100.942095 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 4.908 (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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -569.042243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536809 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.002 local terms energy: -156.942958 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -566.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877429 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.003 local terms energy: -166.556268 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.283 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: 72 Temperature: 1.000000 Total energy: -505.166061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.166061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343268 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -126.987 Base-Backbone interact. energy: -1.190 local terms energy: -140.774631 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -531.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442629 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.204 local terms energy: -148.560036 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -492.440547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.440547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251536 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.599 local terms energy: -136.459718 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -476.751114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.837403 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -126.544 Base-Backbone interact. energy: -1.430 local terms energy: -130.152471 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -36.991 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -474.111399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.200845 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.028 local terms energy: -117.968826 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -447.929361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.643757 (E_RNA) where: Base-Base interactions energy: -322.863 where: short stacking energy: -119.093 Base-Backbone interact. energy: 1.094 local terms energy: -127.875205 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.714 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -421.912279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.505113 (E_RNA) where: Base-Base interactions energy: -321.428 where: short stacking energy: -116.896 Base-Backbone interact. energy: 1.408 local terms energy: -110.485861 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -338.537137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.506510 (E_RNA) where: Base-Base interactions energy: -250.517 where: short stacking energy: -90.897 Base-Backbone interact. energy: -1.199 local terms energy: -98.790904 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -574.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725735 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.044 local terms energy: -168.838922 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.901 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -553.502090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700297 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.238 local terms energy: -152.955820 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -511.509010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.385066 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -132.007 Base-Backbone interact. energy: 0.999 local terms energy: -143.359113 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -37.661 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -507.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.045369 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -134.697 Base-Backbone interact. energy: -1.556 local terms energy: -143.745001 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -531.351017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609165 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.006 local terms energy: -158.497278 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -484.660601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.888503 (E_RNA) where: Base-Base interactions energy: -355.918 where: short stacking energy: -124.315 Base-Backbone interact. energy: -1.475 local terms energy: -128.494963 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -471.814407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.298475 (E_RNA) where: Base-Base interactions energy: -337.272 where: short stacking energy: -107.451 Base-Backbone interact. energy: -1.237 local terms energy: -133.790084 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -450.587150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.587150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.778274 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.844 local terms energy: -133.732105 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -407.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.071530 (E_RNA) where: Base-Base interactions energy: -286.483 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.652 local terms energy: -132.936512 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 12.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -352.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.841985 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -82.703 Base-Backbone interact. energy: 0.699 local terms energy: -122.634053 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -570.201507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466662 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.218 local terms energy: -162.487802 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.265 (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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -551.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713200 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.007 local terms energy: -150.491108 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -525.566312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.916128 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -142.476 Base-Backbone interact. energy: -1.007 local terms energy: -137.571479 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -495.355895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280741 (E_RNA) where: Base-Base interactions energy: -356.300 where: short stacking energy: -127.897 Base-Backbone interact. energy: 0.590 local terms energy: -140.868419 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -529.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369943 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.335 local terms energy: -143.799943 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -490.777775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.777775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.597038 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -134.548 Base-Backbone interact. energy: -1.320 local terms energy: -137.005224 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 5.819 (S_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: -464.635540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.635540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.121772 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.367 local terms energy: -126.100850 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -473.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894055 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.677 local terms energy: -127.892609 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -388.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.193496 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.887 local terms energy: -116.436739 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 10.641 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -367.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143548 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.761 local terms energy: -118.761101 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 14.080 (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: 75 Temperature: 0.900000 Total energy: -568.819833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057697 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -153.965 Base-Backbone interact. energy: 0.426 local terms energy: -168.370253 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.806 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -555.564525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628139 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.008 local terms energy: -155.291165 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -518.977044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.977044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.679605 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.262 local terms energy: -159.527200 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -527.024217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704966 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.680 local terms energy: -143.304347 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -494.901581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.901581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285945 (E_RNA) where: Base-Base interactions energy: -360.403 where: short stacking energy: -128.983 Base-Backbone interact. energy: -1.668 local terms energy: -133.215129 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -491.828472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.828472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069207 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.401 local terms energy: -144.636610 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.315 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -483.062012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.159896 (E_RNA) where: Base-Base interactions energy: -351.453 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.468 local terms energy: -133.238824 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -473.042206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833786 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.835 local terms energy: -122.989088 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -383.652597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.652597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.105993 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -98.549 Base-Backbone interact. energy: 0.138 local terms energy: -100.226198 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -363.945584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612678 (E_RNA) where: Base-Base interactions energy: -270.065 where: short stacking energy: -91.651 Base-Backbone interact. energy: 5.068 local terms energy: -109.615698 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 10.667 (S_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: 76 Temperature: 0.900000 Total energy: -571.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903149 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.576 local terms energy: -164.631164 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -571.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532489 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.001 local terms energy: -168.338247 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -538.420798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746734 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.169 local terms energy: -145.276755 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -497.881449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.881449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.383251 (E_RNA) where: Base-Base interactions energy: -359.733 where: short stacking energy: -132.400 Base-Backbone interact. energy: 4.218 local terms energy: -143.873988 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -502.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903126 (E_RNA) where: Base-Base interactions energy: -357.581 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.448 local terms energy: -144.874727 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -488.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.299191 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -122.153 Base-Backbone interact. energy: 0.803 local terms energy: -136.938681 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -488.431801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.431801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246610 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -130.092 Base-Backbone interact. energy: 1.659 local terms energy: -131.522540 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 3.815 (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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -481.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.020107 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -123.374 Base-Backbone interact. energy: -1.013 local terms energy: -138.702166 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -366.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.838572 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -95.336 Base-Backbone interact. energy: 0.579 local terms energy: -106.026054 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -381.829101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.829101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.586332 (E_RNA) where: Base-Base interactions energy: -273.383 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.601 local terms energy: -114.602068 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -574.392069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500831 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.002 local terms energy: -165.575746 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -566.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161739 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.002 local terms energy: -170.163816 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -542.019183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.150337 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.227 local terms energy: -156.462310 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -492.213198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.213198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536275 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -133.119 Base-Backbone interact. energy: 3.361 local terms energy: -136.953677 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -490.554414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.301115 (E_RNA) where: Base-Base interactions energy: -359.857 where: short stacking energy: -132.095 Base-Backbone interact. energy: 1.097 local terms energy: -132.540749 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.647 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.490458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.490458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956449 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -131.335 Base-Backbone interact. energy: -1.101 local terms energy: -144.609249 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.843 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -483.203704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.203704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.917237 (E_RNA) where: Base-Base interactions energy: -353.462 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.668 local terms energy: -129.787522 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -466.193636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.193636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.537269 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.426 local terms energy: -129.493421 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -339.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.285988 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.959 local terms energy: -105.843700 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -394.016036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.016036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.403419 (E_RNA) where: Base-Base interactions energy: -281.215 where: short stacking energy: -104.560 Base-Backbone interact. energy: 1.695 local terms energy: -122.884214 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -34.077 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -577.733314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237189 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.123 local terms energy: -163.462413 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.052 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -564.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993876 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.041 local terms energy: -159.194504 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -507.056331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202641 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.549 local terms energy: -136.840827 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -540.619554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050640 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.121 local terms energy: -148.647088 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -494.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.337018 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -126.924 Base-Backbone interact. energy: -1.049 local terms energy: -138.431117 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -476.361780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523507 (E_RNA) where: Base-Base interactions energy: -348.870 where: short stacking energy: -125.787 Base-Backbone interact. energy: -1.338 local terms energy: -128.315610 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -488.018417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818256 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.356 local terms energy: -134.555123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.180501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.180501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257706 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.065 local terms energy: -131.634036 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -409.741670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.741670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.536391 (E_RNA) where: Base-Base interactions energy: -295.808 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.513 local terms energy: -118.214752 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -285.074965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489355 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -69.839 Base-Backbone interact. energy: 1.271 local terms energy: -95.363517 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -579.505752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515645 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -168.057179 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -568.074674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572089 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.000 local terms energy: -161.031998 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.972 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -511.506242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.506242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292736 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -134.315 Base-Backbone interact. energy: 1.301 local terms energy: -139.443641 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.786 (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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -558.158438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367521 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.017 local terms energy: -153.556724 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -503.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171478 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.328 local terms energy: -135.962702 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -492.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.315637 (E_RNA) where: Base-Base interactions energy: -354.149 where: short stacking energy: -116.505 Base-Backbone interact. energy: 0.677 local terms energy: -140.843840 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -492.395885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648755 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -132.246 Base-Backbone interact. energy: 1.131 local terms energy: -134.361904 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -482.819573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903577 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -128.064 Base-Backbone interact. energy: 0.248 local terms energy: -127.765124 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -40.169 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -392.820236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.267993 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.354 local terms energy: -111.596667 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -323.744111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.744111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.741883 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -82.538 Base-Backbone interact. energy: -1.220 local terms energy: -109.508605 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 17.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -573.114567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265035 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.000 local terms energy: -163.863191 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -557.911528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954814 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.590 local terms energy: -158.679809 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -52.106 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: 80 Temperature: 1.000000 Total energy: -550.198765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.126469 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.001 local terms energy: -157.269464 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.455 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -484.061591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.061591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.451903 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -122.384 Base-Backbone interact. energy: 2.548 local terms energy: -135.955907 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -494.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096973 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.509 local terms energy: -137.096680 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.010 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -493.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.452574 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -130.128 Base-Backbone interact. energy: 0.402 local terms energy: -137.263815 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -483.410353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346076 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.923 local terms energy: -134.050596 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -35.725 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -456.948716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.948716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326112 (E_RNA) where: Base-Base interactions energy: -328.843 where: short stacking energy: -118.337 Base-Backbone interact. energy: -1.967 local terms energy: -129.739254 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -407.263876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.263876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.568236 (E_RNA) where: Base-Base interactions energy: -289.025 where: short stacking energy: -106.407 Base-Backbone interact. energy: -1.050 local terms energy: -124.493360 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 7.304 (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: 80 Temperature: 1.350000 Total energy: -302.861036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.861036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.875642 (E_RNA) where: Base-Base interactions energy: -219.561 where: short stacking energy: -69.678 Base-Backbone interact. energy: 0.188 local terms energy: -93.502672 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -566.565423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836826 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.002 local terms energy: -158.696346 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -562.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664349 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.001 local terms energy: -165.981707 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -557.353694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.353694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821021 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.004 local terms energy: -162.573427 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -498.814049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969224 (E_RNA) where: Base-Base interactions energy: -359.771 where: short stacking energy: -128.342 Base-Backbone interact. energy: 1.478 local terms energy: -141.676106 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.819 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -487.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282812 (E_RNA) where: Base-Base interactions energy: -350.470 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.436 local terms energy: -137.376168 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -495.212830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256979 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -134.422 Base-Backbone interact. energy: 0.651 local terms energy: -132.163275 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -487.558779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915999 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -121.204 Base-Backbone interact. energy: 1.448 local terms energy: -131.164093 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -453.338430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.338430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757781 (E_RNA) where: Base-Base interactions energy: -320.118 where: short stacking energy: -111.129 Base-Backbone interact. energy: 0.475 local terms energy: -136.912310 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -399.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.589830 (E_RNA) where: Base-Base interactions energy: -285.847 where: short stacking energy: -97.635 Base-Backbone interact. energy: 0.194 local terms energy: -123.172529 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -298.043508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.043508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.995824 (E_RNA) where: Base-Base interactions energy: -221.271 where: short stacking energy: -75.295 Base-Backbone interact. energy: -1.302 local terms energy: -95.422310 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 19.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -569.376903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552048 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.009 local terms energy: -157.045983 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -560.938372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433229 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.609 local terms energy: -163.378754 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -565.697190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827016 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.000 local terms energy: -156.346581 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -505.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973909 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -133.367 Base-Backbone interact. energy: 0.162 local terms energy: -143.531977 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 2.123 (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: 82 Temperature: 1.100000 Total energy: -505.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.677695 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -127.367 Base-Backbone interact. energy: 0.785 local terms energy: -141.927610 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.125 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -488.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013577 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.559 local terms energy: -133.650857 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.357 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -461.134786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138153 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.009 local terms energy: -134.500318 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -468.726143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.210192 (E_RNA) where: Base-Base interactions energy: -335.057 where: short stacking energy: -117.331 Base-Backbone interact. energy: 0.352 local terms energy: -137.504416 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.940 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -375.810429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.810429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041390 (E_RNA) where: Base-Base interactions energy: -278.423 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.320 local terms energy: -110.424052 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 14.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -255.119856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.119856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293879 (E_RNA) where: Base-Base interactions energy: -186.046 where: short stacking energy: -67.139 Base-Backbone interact. energy: 0.274 local terms energy: -89.522453 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -580.014480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263766 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.002 local terms energy: -160.348202 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -566.919494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053604 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.634 local terms energy: -158.290607 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -554.939848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201938 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.045 local terms energy: -157.653058 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -504.120791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.120791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984633 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -127.241 Base-Backbone interact. energy: 2.376 local terms energy: -141.023015 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -510.027970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536445 (E_RNA) where: Base-Base interactions energy: -368.987 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.010 local terms energy: -141.539964 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -39.134 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -465.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.443366 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -123.320 Base-Backbone interact. energy: 2.595 local terms energy: -140.342597 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -490.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867163 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.950 local terms energy: -129.590538 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -404.292461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.048876 (E_RNA) where: Base-Base interactions energy: -296.541 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.948 local terms energy: -113.560035 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 6.756 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -444.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.497407 (E_RNA) where: Base-Base interactions energy: -333.028 where: short stacking energy: -126.939 Base-Backbone interact. energy: 1.731 local terms energy: -115.200708 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -312.533488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674908 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.013 local terms energy: -95.264270 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 14.141 (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: 84 Temperature: 0.900000 Total energy: -569.725097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.725097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.449322 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.001 local terms energy: -170.996390 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.530 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -560.521418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986929 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.020 local terms energy: -161.458698 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.004 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -552.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248405 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.014 local terms energy: -158.112020 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -503.707933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156375 (E_RNA) where: Base-Base interactions energy: -358.646 where: short stacking energy: -131.619 Base-Backbone interact. energy: 1.026 local terms energy: -147.537019 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -40.310 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -503.546392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.450977 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.154 local terms energy: -146.112167 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -478.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.545272 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -136.543 Base-Backbone interact. energy: -1.020 local terms energy: -129.286392 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.478 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -426.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.293025 (E_RNA) where: Base-Base interactions energy: -309.645 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.436 local terms energy: -121.212095 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 4.969 (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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -463.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.273297 (E_RNA) where: Base-Base interactions energy: -336.625 where: short stacking energy: -127.651 Base-Backbone interact. energy: 0.608 local terms energy: -130.694562 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -454.446276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.446276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.147279 (E_RNA) where: Base-Base interactions energy: -338.609 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.003 local terms energy: -118.535412 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -336.461947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.461947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723966 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.353 local terms energy: -98.507686 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -1.674 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -575.295391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.295391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407517 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.001 local terms energy: -168.474701 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.357 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -562.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422401 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.000 local terms energy: -162.678280 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.060 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -553.722274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964645 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.002 local terms energy: -155.916817 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -514.865578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.865578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.663879 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.150 local terms energy: -146.690386 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.799 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -502.702548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338729 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.651 local terms energy: -141.654337 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.726 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -494.571975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.571975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.198217 (E_RNA) where: Base-Base interactions energy: -354.568 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.967 local terms energy: -139.663214 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -431.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393505 (E_RNA) where: Base-Base interactions energy: -316.618 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.642 local terms energy: -117.134043 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -446.891817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.706220 (E_RNA) where: Base-Base interactions energy: -324.892 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.040 local terms energy: -133.829032 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -449.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.015507 (E_RNA) where: Base-Base interactions energy: -331.072 where: short stacking energy: -118.433 Base-Backbone interact. energy: -1.106 local terms energy: -123.093375 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -345.244978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.200456 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.358 local terms energy: -104.167605 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -582.021688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320475 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.002 local terms energy: -171.265196 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -568.596026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538212 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -157.787263 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -552.395583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737128 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.002 local terms energy: -156.442925 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -47.761 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -510.162242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.734924 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.588 local terms energy: -137.957800 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -508.305874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.204500 (E_RNA) where: Base-Base interactions energy: -366.010 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.836 local terms energy: -144.358658 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 2.899 (S_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: -510.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159264 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -128.976 Base-Backbone interact. energy: 2.341 local terms energy: -149.122898 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -437.770275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.770275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.907388 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -114.334 Base-Backbone interact. energy: 0.520 local terms energy: -121.969556 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -422.489502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.489502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.564419 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.266 local terms energy: -117.834955 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 13.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -456.350154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.968659 (E_RNA) where: Base-Base interactions energy: -325.174 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.648 local terms energy: -133.146895 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -368.699920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.699920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044498 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.801 local terms energy: -100.420105 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 9.345 (S_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: -578.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535042 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.125 local terms energy: -170.836849 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -53.473 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -564.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733303 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.003 local terms energy: -158.666056 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -555.123098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.123098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297896 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.870060 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -511.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.979114 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -134.616 Base-Backbone interact. energy: 0.068 local terms energy: -141.196558 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -498.564706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.244566 (E_RNA) where: Base-Base interactions energy: -354.915 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.450 local terms energy: -146.880051 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -502.271175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.271175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609445 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.006 local terms energy: -144.087029 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -423.705619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.931995 (E_RNA) where: Base-Base interactions energy: -298.039 where: short stacking energy: -101.404 Base-Backbone interact. energy: 0.406 local terms energy: -131.897348 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -455.893137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.936438 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -124.023 Base-Backbone interact. energy: 4.201 local terms energy: -138.732856 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -425.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.192157 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.283 local terms energy: -122.403771 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -357.279748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.279748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463882 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -91.301 Base-Backbone interact. energy: -1.167 local terms energy: -95.440754 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 4.184 (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: 88 Temperature: 0.900000 Total energy: -568.284186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496525 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.001 local terms energy: -163.508403 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -52.263 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: 88 Temperature: 0.950000 Total energy: -571.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844172 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.002 local terms energy: -169.622060 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -516.614205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.614205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483244 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.696 local terms energy: -145.635049 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -546.221525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828452 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.002 local terms energy: -153.927312 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.904 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -509.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349810 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -129.638 Base-Backbone interact. energy: -1.393 local terms energy: -136.410560 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.728 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -492.568314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650818 (E_RNA) where: Base-Base interactions energy: -352.291 where: short stacking energy: -125.215 Base-Backbone interact. energy: -1.266 local terms energy: -142.094058 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 3.083 (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: 88 Temperature: 1.200000 Total energy: -449.257603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.396112 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.493 local terms energy: -125.059886 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -426.302336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.922253 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.994 local terms energy: -104.701555 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -417.830574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.830574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.232378 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.344 local terms energy: -115.586553 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -344.005060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.005060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240701 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.676 local terms energy: -91.330072 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 8.236 (S_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: -568.512050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796170 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.016 local terms energy: -166.299425 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -574.182032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410092 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.000 local terms energy: -171.666746 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -514.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059617 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -136.393 Base-Backbone interact. energy: 0.669 local terms energy: -144.537863 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -38.878 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -530.508807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.119689 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.019 local terms energy: -137.927200 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -503.648238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400682 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -131.083 Base-Backbone interact. energy: 1.357 local terms energy: -143.760571 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -40.837 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -487.650160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936056 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -125.714 Base-Backbone interact. energy: -1.077 local terms energy: -126.493438 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.456 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -457.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810966 (E_RNA) where: Base-Base interactions energy: -341.336 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.332 local terms energy: -118.204031 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -435.107910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.136926 (E_RNA) where: Base-Base interactions energy: -334.635 where: short stacking energy: -119.813 Base-Backbone interact. energy: 2.031 local terms energy: -108.532840 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 6.029 (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: 89 Temperature: 1.300000 Total energy: -431.980127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.980127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.960264 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -122.108 Base-Backbone interact. energy: 0.396 local terms energy: -113.337325 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -325.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.850230 (E_RNA) where: Base-Base interactions energy: -245.631 where: short stacking energy: -79.264 Base-Backbone interact. energy: -0.287 local terms energy: -89.932432 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -574.678686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053976 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.239 local terms energy: -164.297682 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.442 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -566.080459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508077 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.216 local terms energy: -171.410068 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.163831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.312078 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.030 local terms energy: -158.719364 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -51.127 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -504.732593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920988 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.728 local terms energy: -132.444750 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -495.616538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.616538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663134 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.484 local terms energy: -147.356781 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -492.399842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.948068 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.117 local terms energy: -133.536797 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -458.055207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.055207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496951 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.358 local terms energy: -129.918459 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 4.442 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -430.620421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.729331 (E_RNA) where: Base-Base interactions energy: -323.441 where: short stacking energy: -108.262 Base-Backbone interact. energy: 0.019 local terms energy: -111.307258 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -467.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.509035 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -132.788 Base-Backbone interact. energy: 0.070 local terms energy: -121.707491 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -39.148 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: 90 Temperature: 1.350000 Total energy: -340.204407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.204407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.119103 (E_RNA) where: Base-Base interactions energy: -243.300 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.655 local terms energy: -104.164699 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 7.915 (S_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: 91 Temperature: 0.900000 Total energy: -571.528130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691769 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.001 local terms energy: -175.556428 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -557.064603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579042 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.000 local terms energy: -150.711192 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.472 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -567.486248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063871 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.211 local terms energy: -167.241598 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -501.124748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846514 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.770 local terms energy: -148.426835 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -498.675251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.675251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.123312 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -126.162 Base-Backbone interact. energy: 0.978 local terms energy: -136.458918 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -491.055628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.055628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652861 (E_RNA) where: Base-Base interactions energy: -363.796 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.811 local terms energy: -128.045338 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 1.597 (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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -460.661688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.661688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.321202 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.169 local terms energy: -125.347699 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -484.814567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.115807 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.337 local terms energy: -130.365918 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -420.923957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.296489 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.332 local terms energy: -117.297623 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -350.506734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.342586 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.123 local terms energy: -113.181233 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 13.836 (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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -569.549226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750265 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.001 local terms energy: -170.241435 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -553.643590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284447 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.029 local terms energy: -156.902855 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -559.014619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277131 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.005 local terms energy: -162.718540 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.622 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -510.275930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.275930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619333 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.842 local terms energy: -134.275394 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -498.816474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.816474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992057 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -136.312 Base-Backbone interact. energy: 0.338 local terms energy: -136.893415 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 3.176 (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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -475.514894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.514894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.579439 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.462 local terms energy: -129.364544 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -512.393274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.630173 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -138.477 Base-Backbone interact. energy: -0.003 local terms energy: -130.923408 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -461.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.309717 (E_RNA) where: Base-Base interactions energy: -331.429 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.437 local terms energy: -132.523801 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -423.838129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.838129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.136697 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.682 local terms energy: -122.027081 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -345.098411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.098411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.690621 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.348 local terms energy: -109.986383 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -570.380097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607767 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.003 local terms energy: -160.863446 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -569.514265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597051 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.000 local terms energy: -163.860227 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -552.018198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457391 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.001 local terms energy: -157.227595 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -503.587338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601443 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.501 local terms energy: -140.517627 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -495.546289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.546289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.132840 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -129.586 Base-Backbone interact. energy: 0.587 local terms energy: -135.248279 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -537.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427723 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.028 local terms energy: -150.763542 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -474.207198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.207198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803565 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.377 local terms energy: -138.120868 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 3.596 (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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -434.191455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.191455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.021766 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.093 local terms energy: -122.296498 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.666476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387441 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -120.837 Base-Backbone interact. energy: 5.057 local terms energy: -129.489264 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -333.100769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.100769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.784769 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.928 local terms energy: -101.674500 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 15.684 (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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -572.347607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573141 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.289 local terms energy: -166.696816 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -569.654643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703181 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.009 local terms energy: -159.794270 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.254 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -558.286112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602608 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.000 local terms energy: -154.931435 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -513.299504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.299504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.133275 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -133.843 Base-Backbone interact. energy: -1.270 local terms energy: -141.386479 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -43.040 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -545.405503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.405503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783051 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.000 local terms energy: -153.326306 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -477.863862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.863862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.083102 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -123.344 Base-Backbone interact. energy: -1.408 local terms energy: -129.374141 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -431.316210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.807174 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.186 local terms energy: -112.300316 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -444.889547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.889547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.507659 (E_RNA) where: Base-Base interactions energy: -331.332 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.105 local terms energy: -120.071323 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -470.095911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.095911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026191 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -121.645 Base-Backbone interact. energy: 0.462 local terms energy: -137.938950 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -371.233859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570582 (E_RNA) where: Base-Base interactions energy: -266.470 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.414 local terms energy: -116.686272 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 12.337 (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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -570.219982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.219982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568801 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.123 local terms energy: -155.236996 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -570.013707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.491668 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -155.831 Base-Backbone interact. energy: 0.182 local terms energy: -168.613101 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.739 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.207466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316037 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.000 local terms energy: -161.697540 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -539.915176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.915176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451060 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.005 local terms energy: -145.880132 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.342 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -516.712209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646993 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -136.159 Base-Backbone interact. energy: -1.371 local terms energy: -149.790752 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -480.235198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293922 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.315 local terms energy: -124.640541 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -432.572752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.572752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.763865 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -103.913 Base-Backbone interact. energy: -0.085 local terms energy: -124.703307 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -469.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.664890 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -125.358 Base-Backbone interact. energy: 2.862 local terms energy: -131.049602 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -436.342232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.342232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.718092 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.481 local terms energy: -133.353145 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -343.656060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177391 (E_RNA) where: Base-Base interactions energy: -261.864 where: short stacking energy: -88.546 Base-Backbone interact. energy: 0.020 local terms energy: -102.333815 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -574.047922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710519 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.001 local terms energy: -169.266990 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -569.052962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481144 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.001 local terms energy: -169.860753 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -549.007234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.007234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348976 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.000 local terms energy: -148.229296 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -553.008010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319761 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.001 local terms energy: -163.913818 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -507.177798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.694661 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.376 local terms energy: -146.843418 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -483.598609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.598609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.293136 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.300 local terms energy: -139.324941 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -500.389173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.389173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.588956 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -128.012 Base-Backbone interact. energy: 1.289 local terms energy: -133.596953 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -443.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.833809 (E_RNA) where: Base-Base interactions energy: -311.552 where: short stacking energy: -118.765 Base-Backbone interact. energy: 0.266 local terms energy: -138.547756 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -433.752824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.752824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.148675 (E_RNA) where: Base-Base interactions energy: -323.882 where: short stacking energy: -114.218 Base-Backbone interact. energy: 0.515 local terms energy: -115.781274 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 5.396 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -315.085254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071044 (E_RNA) where: Base-Base interactions energy: -227.589 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.421 local terms energy: -103.061852 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 15.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -576.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968580 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.001 local terms energy: -167.837938 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -564.881523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116507 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.000 local terms energy: -159.625542 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -563.824339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.180033 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.003 local terms energy: -154.138314 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -544.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431674 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.012 local terms energy: -150.914650 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -512.764729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.764729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.478582 (E_RNA) where: Base-Base interactions energy: -375.768 where: short stacking energy: -133.876 Base-Backbone interact. energy: 1.509 local terms energy: -139.218944 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.453 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -494.063471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.039923 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -132.687 Base-Backbone interact. energy: 0.036 local terms energy: -136.678019 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.976 (S_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: 97 Temperature: 1.200000 Total energy: -476.762619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.042457 (E_RNA) where: Base-Base interactions energy: -348.585 where: short stacking energy: -126.608 Base-Backbone interact. energy: 1.457 local terms energy: -132.914821 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -458.800807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.432566 (E_RNA) where: Base-Base interactions energy: -340.664 where: short stacking energy: -121.327 Base-Backbone interact. energy: 4.179 local terms energy: -124.947346 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 2.632 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -406.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.328931 (E_RNA) where: Base-Base interactions energy: -289.442 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.005 local terms energy: -123.882356 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 6.688 (S_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: -294.398634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.398634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.258598 (E_RNA) where: Base-Base interactions energy: -216.442 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.327 local terms energy: -94.786845 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -574.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707564 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.002 local terms energy: -166.800940 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.947 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -560.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422545 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.002 local terms energy: -152.353292 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -559.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256925 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.413 local terms energy: -165.728195 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -543.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536648 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.240 local terms energy: -150.013016 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.854 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -503.922179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395595 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.427 local terms energy: -134.761122 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -507.897991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336845 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -138.833 Base-Backbone interact. energy: 1.488 local terms energy: -145.397560 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -487.772059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.319704 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -121.736 Base-Backbone interact. energy: -2.180 local terms energy: -137.259274 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -35.655 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -453.081440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.081440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.367693 (E_RNA) where: Base-Base interactions energy: -328.848 where: short stacking energy: -117.888 Base-Backbone interact. energy: -1.752 local terms energy: -129.767374 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -431.891411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.891411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.570444 (E_RNA) where: Base-Base interactions energy: -311.721 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.083 local terms energy: -127.963994 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -287.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.203354 (E_RNA) where: Base-Base interactions energy: -205.125 where: short stacking energy: -60.434 Base-Backbone interact. energy: 0.408 local terms energy: -98.487118 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -569.797243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996432 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.282 local terms energy: -166.915111 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.397 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -565.378497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852058 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.001 local terms energy: -169.042503 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.147 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -559.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281211 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.042 local terms energy: -161.693631 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -539.547480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139978 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.001 local terms energy: -155.788379 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -508.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958002 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.380 local terms energy: -137.179491 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -491.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.288784 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -130.906 Base-Backbone interact. energy: -1.098 local terms energy: -136.677011 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.386358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.953110 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.369 local terms energy: -130.549108 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.931 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -456.898544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.898544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.389558 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -118.817 Base-Backbone interact. energy: 1.108 local terms energy: -121.240981 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -406.802606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.415455 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -105.014 Base-Backbone interact. energy: 1.725 local terms energy: -115.733935 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -297.699984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.724349 (E_RNA) where: Base-Base interactions energy: -223.846 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.864 local terms energy: -86.014677 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 13.024 (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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -567.193461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053284 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.002 local terms energy: -162.611854 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -565.470482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432903 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.002 local terms energy: -158.599662 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.884 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -550.853343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196019 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -146.355 Base-Backbone interact. energy: 1.076 local terms energy: -155.918931 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.676 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -551.318672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831403 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.011 local terms energy: -158.648003 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.922 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -500.856830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331211 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -129.745 Base-Backbone interact. energy: 1.436 local terms energy: -129.459397 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.607 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -505.611326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.611326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361747 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.210 local terms energy: -127.848911 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -490.218809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.218809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155156 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.816 local terms energy: -134.843134 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.729604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.986987 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.203 local terms energy: -128.789359 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -405.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707150 (E_RNA) where: Base-Base interactions energy: -296.563 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.401 local terms energy: -115.742839 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -319.621265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.621265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.744294 (E_RNA) where: Base-Base interactions energy: -239.400 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.478 local terms energy: -97.866880 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 18.123 (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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -570.476115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524889 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.004 local terms energy: -168.076522 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -574.004913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075190 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.587 local terms energy: -166.864741 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -561.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912745 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -149.001 Base-Backbone interact. energy: 0.255 local terms energy: -160.194675 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.475 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -551.932066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295802 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.001 local terms energy: -156.803691 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -503.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942237 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.634 local terms energy: -133.684847 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -484.154778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282231 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -122.666 Base-Backbone interact. energy: -1.288 local terms energy: -130.158692 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -489.025827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.025827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846430 (E_RNA) where: Base-Base interactions energy: -352.881 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.026 local terms energy: -137.438511 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -476.728781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070707 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -125.992 Base-Backbone interact. energy: 0.102 local terms energy: -116.412098 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -32.413 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -424.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.291363 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.019 local terms energy: -106.349971 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -314.264810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.537997 (E_RNA) where: Base-Base interactions energy: -211.496 where: short stacking energy: -73.311 Base-Backbone interact. energy: -0.378 local terms energy: -109.664167 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -564.171983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493741 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.003 local terms energy: -154.089183 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -563.407244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711559 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.004 local terms energy: -152.235297 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -46.815 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: 102 Temperature: 1.000000 Total energy: -554.187440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504322 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.001 local terms energy: -160.505940 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.461 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -555.160057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665170 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.045 local terms energy: -155.711305 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -52.534 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -503.678956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.371918 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.436 local terms energy: -130.901623 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.038 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -482.007860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.007860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652315 (E_RNA) where: Base-Base interactions energy: -349.389 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.881 local terms energy: -132.382051 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.048 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -466.550506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.550506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.707620 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -120.907 Base-Backbone interact. energy: 0.891 local terms energy: -139.304292 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -479.111298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.986806 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.370 local terms energy: -133.420485 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.905 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -412.154276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.154276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.517837 (E_RNA) where: Base-Base interactions energy: -301.045 where: short stacking energy: -104.225 Base-Backbone interact. energy: 0.945 local terms energy: -116.418004 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -312.321624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.321624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148540 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -78.824 Base-Backbone interact. energy: 1.589 local terms energy: -99.219764 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 13.827 (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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -560.852998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045817 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.697224 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -562.719938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062867 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.040 local terms energy: -159.014017 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -552.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683315 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.043 local terms energy: -146.962934 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -550.947276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313560 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.043 local terms energy: -153.489904 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -495.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.032910 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.970 local terms energy: -148.174438 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.790 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -475.211361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.588692 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.519 local terms energy: -120.071071 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -461.828709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.828709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.323313 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -123.528 Base-Backbone interact. energy: 1.804 local terms energy: -118.833088 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -464.349346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.349346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929859 (E_RNA) where: Base-Base interactions energy: -341.562 where: short stacking energy: -122.106 Base-Backbone interact. energy: 2.833 local terms energy: -127.200728 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -418.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.742051 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.612 local terms energy: -116.637928 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 5.648 (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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -365.823574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.823574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864227 (E_RNA) where: Base-Base interactions energy: -264.099 where: short stacking energy: -90.205 Base-Backbone interact. energy: -1.430 local terms energy: -113.335361 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 13.041 (S_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: 104 Temperature: 0.900000 Total energy: -574.386725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505780 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.000 local terms energy: -161.599511 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.048 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -559.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306108 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.002 local terms energy: -154.875438 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.785 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -563.289633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076949 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.899394 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.493 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -547.894702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.430026 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.135 local terms energy: -150.217194 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.175 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -492.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.868409 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -128.669 Base-Backbone interact. energy: 1.335 local terms energy: -138.649592 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.984 (S_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: 104 Temperature: 1.150000 Total energy: -501.889583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.625151 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.577 local terms energy: -126.781260 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -489.261409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.261409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.223220 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.542 local terms energy: -145.040588 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -453.751182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.751182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.288210 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.004 local terms energy: -136.183187 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -407.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.755316 (E_RNA) where: Base-Base interactions energy: -304.136 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.002 local terms energy: -109.616946 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -364.116332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796908 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -100.956 Base-Backbone interact. energy: 0.095 local terms energy: -107.600886 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -571.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633507 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.042 local terms energy: -159.537648 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -50.326 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -571.755053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216891 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.170 local terms energy: -164.650571 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.201 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.496941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754182 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.001 local terms energy: -165.272763 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -558.429931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314924 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.786 local terms energy: -160.662823 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.041 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -505.514371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.554569 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -128.533 Base-Backbone interact. energy: -1.093 local terms energy: -143.386183 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 3.040 (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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -482.568261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.568261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.120366 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -127.756 Base-Backbone interact. energy: 1.172 local terms energy: -127.391503 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -486.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791461 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -133.600 Base-Backbone interact. energy: 2.359 local terms energy: -138.943610 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -445.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.222460 (E_RNA) where: Base-Base interactions energy: -326.308 where: short stacking energy: -111.364 Base-Backbone interact. energy: 5.919 local terms energy: -128.833512 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -418.302971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.344873 (E_RNA) where: Base-Base interactions energy: -305.708 where: short stacking energy: -115.589 Base-Backbone interact. energy: 0.918 local terms energy: -121.230951 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -368.066257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.066257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.303996 (E_RNA) where: Base-Base interactions energy: -273.554 where: short stacking energy: -94.888 Base-Backbone interact. energy: 0.985 local terms energy: -106.734432 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -571.297178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267379 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.001 local terms energy: -169.300375 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.575 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -565.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331141 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.011 local terms energy: -168.657728 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.505 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -557.315307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454360 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.014 local terms energy: -161.320582 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -52.755 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -562.065329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263094 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.001 local terms energy: -159.601350 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -514.736439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389835 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.170 local terms energy: -144.130191 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -487.478149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287688 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.736 local terms energy: -140.492536 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -34.171 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -491.608254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.608254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.597186 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.657 local terms energy: -137.278983 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -420.116415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.114578 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.136 local terms energy: -119.884492 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -398.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.351841 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -108.948 Base-Backbone interact. energy: 2.616 local terms energy: -123.427614 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -388.132387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445648 (E_RNA) where: Base-Base interactions energy: -280.562 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.782 local terms energy: -112.101071 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -566.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594878 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.000 local terms energy: -159.574492 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.943 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -563.480320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090063 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.002 local terms energy: -167.465214 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -561.532405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135996 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.495412 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -52.460 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -556.569770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.569770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122475 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.003 local terms energy: -153.707431 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.279 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -493.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.312196 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -131.422 Base-Backbone interact. energy: -1.654 local terms energy: -128.850100 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -37.192 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -494.185176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.185176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168452 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -123.996 Base-Backbone interact. energy: 0.482 local terms energy: -143.416371 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -38.775 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -473.449802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737917 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.945 local terms energy: -139.846429 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -419.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334853 (E_RNA) where: Base-Base interactions energy: -311.190 where: short stacking energy: -109.698 Base-Backbone interact. energy: 0.829 local terms energy: -118.974146 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 9.653 (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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -402.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.997440 (E_RNA) where: Base-Base interactions energy: -295.835 where: short stacking energy: -123.129 Base-Backbone interact. energy: 0.265 local terms energy: -114.391645 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -368.416926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.864357 (E_RNA) where: Base-Base interactions energy: -279.442 where: short stacking energy: -98.720 Base-Backbone interact. energy: 2.806 local terms energy: -97.327079 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -564.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000911 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.327650 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -552.759818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150886 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.006 local terms energy: -153.283474 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -562.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.134328 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.000 local terms energy: -164.595524 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301597 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.217 local terms energy: -163.349707 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -494.884434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.884434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591309 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.764 local terms energy: -129.567563 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -40.192 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -498.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.074018 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -129.858 Base-Backbone interact. energy: -1.462 local terms energy: -134.998367 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.420 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -432.196109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.557667 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -108.551 Base-Backbone interact. energy: 1.648 local terms energy: -124.765526 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 6.362 (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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -470.219909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.293021 (E_RNA) where: Base-Base interactions energy: -343.909 where: short stacking energy: -122.740 Base-Backbone interact. energy: -1.409 local terms energy: -127.974336 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -451.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509911 (E_RNA) where: Base-Base interactions energy: -322.807 where: short stacking energy: -125.346 Base-Backbone interact. energy: -1.095 local terms energy: -131.497252 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -362.611733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.611733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.351221 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -86.692 Base-Backbone interact. energy: 2.353 local terms energy: -117.004181 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -571.131660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475198 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.047229 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.909 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -561.839279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085735 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.178 local terms energy: -162.486245 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.621 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: 109 Temperature: 1.000000 Total energy: -567.066695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.066695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172443 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.002 local terms energy: -160.296274 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.612 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -547.829801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343575 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.002 local terms energy: -149.367931 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.789 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -501.939585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.939585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484824 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -125.131 Base-Backbone interact. energy: -1.219 local terms energy: -138.490543 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -494.995971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028582 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -127.704 Base-Backbone interact. energy: 0.576 local terms energy: -137.550467 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -435.765903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.765903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.286242 (E_RNA) where: Base-Base interactions energy: -308.996 where: short stacking energy: -113.262 Base-Backbone interact. energy: 1.240 local terms energy: -134.055448 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -452.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.660960 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -122.153 Base-Backbone interact. energy: 0.202 local terms energy: -121.053534 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.984 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -460.752892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.752892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.438928 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.007 local terms energy: -117.119398 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -380.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.099875 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -96.371 Base-Backbone interact. energy: 1.372 local terms energy: -104.160753 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -574.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876532 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.282 local terms energy: -165.413310 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.396 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -563.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025311 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.124 local terms energy: -154.406062 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -550.220951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559883 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.002 local terms energy: -146.565537 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -551.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541835 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.191185 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -509.972247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373100 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.621 local terms energy: -144.518558 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -488.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.281031 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.640 local terms energy: -130.810341 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -36.818 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -452.609217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.362679 (E_RNA) where: Base-Base interactions energy: -320.042 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.137 local terms energy: -137.183637 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -413.418519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.418519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.906660 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -104.508 Base-Backbone interact. energy: 1.961 local terms energy: -125.287438 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -524.533088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018978 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.317 local terms energy: -147.657873 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -395.519762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.519762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.742429 (E_RNA) where: Base-Base interactions energy: -277.945 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.644 local terms energy: -123.152910 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -582.426982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865236 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.003 local terms energy: -172.090984 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.577 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: 111 Temperature: 0.950000 Total energy: -568.849698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010050 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.809777 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -553.427868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051552 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.029 local terms energy: -148.961104 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.818 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: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332295 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.003 local terms energy: -160.157549 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -505.251685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856732 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -133.981 Base-Backbone interact. energy: -1.086 local terms energy: -137.887032 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -490.177183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269045 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -125.926 Base-Backbone interact. energy: -2.180 local terms energy: -130.242165 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -464.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.485714 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.697 local terms energy: -132.599163 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 4.498 (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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -526.934242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845206 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.008 local terms energy: -150.249123 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -405.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.911947 (E_RNA) where: Base-Base interactions energy: -297.213 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.015 local terms energy: -111.683592 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -30.751 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -380.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.865657 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -94.536 Base-Backbone interact. energy: 2.177 local terms energy: -100.921764 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -568.534820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825582 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.009 local terms energy: -161.330182 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.563995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842283 (E_RNA) where: Base-Base interactions energy: -403.267 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.290 local terms energy: -169.285153 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.939 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -559.646621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436148 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.036 local terms energy: -157.806735 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -554.317576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508027 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.000 local terms energy: -149.218103 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -485.970298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.970298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278600 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -130.905 Base-Backbone interact. energy: 0.769 local terms energy: -121.818867 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -490.199177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237984 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -122.144 Base-Backbone interact. energy: -1.913 local terms energy: -133.839801 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -535.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579714 (E_RNA) where: Base-Base interactions energy: -385.827 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.622 local terms energy: -150.130188 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -472.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.663760 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -112.823 Base-Backbone interact. energy: 1.396 local terms energy: -135.002341 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -398.030262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.566934 (E_RNA) where: Base-Base interactions energy: -289.051 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.142 local terms energy: -116.374569 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -361.215836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.606174 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -88.812 Base-Backbone interact. energy: 1.049 local terms energy: -97.054875 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -566.091861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146496 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.000 local terms energy: -160.446374 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -567.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678329 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.005 local terms energy: -164.518945 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -556.072508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355814 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.009 local terms energy: -155.402388 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.838692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.838692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614026 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.246 local terms energy: -149.443835 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -499.099711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.845611 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.017 local terms energy: -139.111336 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.171836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.644126 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.057 local terms energy: -151.596949 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -488.492126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.828906 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -135.865 Base-Backbone interact. energy: 0.034 local terms energy: -130.760443 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -443.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.058961 (E_RNA) where: Base-Base interactions energy: -331.022 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.618 local terms energy: -112.419169 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -33.116 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -396.008508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166257 (E_RNA) where: Base-Base interactions energy: -285.263 where: short stacking energy: -100.702 Base-Backbone interact. energy: 0.368 local terms energy: -120.271414 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -379.535955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.535955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.050161 (E_RNA) where: Base-Base interactions energy: -287.378 where: short stacking energy: -89.670 Base-Backbone interact. energy: 4.721 local terms energy: -103.393651 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -571.128971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449463 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.000 local terms energy: -169.526998 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.767 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -563.010434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105154 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.592115 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.102 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -549.387130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662152 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.001 local terms energy: -148.460008 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.788 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -561.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599370 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.033201 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -52.530 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -539.551415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134996 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.163 local terms energy: -148.210324 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -490.238511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551313 (E_RNA) where: Base-Base interactions energy: -352.849 where: short stacking energy: -124.231 Base-Backbone interact. energy: -1.364 local terms energy: -137.338201 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -476.509231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.544650 (E_RNA) where: Base-Base interactions energy: -347.710 where: short stacking energy: -122.580 Base-Backbone interact. energy: 1.145 local terms energy: -134.249956 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -463.640188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938347 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.140 local terms energy: -118.520228 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -383.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.430170 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -85.112 Base-Backbone interact. energy: 1.371 local terms energy: -103.449308 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -402.811792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.811792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.633549 (E_RNA) where: Base-Base interactions energy: -287.408 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.014 local terms energy: -119.212074 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -32.713 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: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -567.285092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619864 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.001 local terms energy: -164.699419 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -52.059 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -560.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758374 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.000 local terms energy: -158.102929 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.641 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -560.995003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523821 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.367848 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.943500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247759 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.642778 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -546.659379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910402 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.488727 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -492.717566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034735 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.348 local terms energy: -144.662305 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -483.168440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112462 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.691 local terms energy: -133.313004 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -448.257122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.257122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.489979 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -118.088 Base-Backbone interact. energy: 2.330 local terms energy: -122.716791 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -369.595735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.595735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808684 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.363 local terms energy: -93.652402 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -434.048082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.048082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.638146 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -117.547 Base-Backbone interact. energy: 0.878 local terms energy: -107.672420 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 6.590 (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: 116 Temperature: 0.900000 Total energy: -573.050528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335333 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.000 local terms energy: -162.780144 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -565.443913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535233 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.909794 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -52.782 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -563.418720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.814074 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.395 local terms energy: -161.189358 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.118481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560288 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.006 local terms energy: -158.268049 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -542.212926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448186 (E_RNA) where: Base-Base interactions energy: -389.368 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.000 local terms energy: -153.080195 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -507.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.650080 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -127.165 Base-Backbone interact. energy: -2.321 local terms energy: -144.755465 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.110 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -483.631114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885414 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.818 local terms energy: -131.726276 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -451.454005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.454005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.518169 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -123.226 Base-Backbone interact. energy: 2.581 local terms energy: -115.750759 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -445.976994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.712961 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.572 local terms energy: -116.568908 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -366.657146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.657146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.802919 (E_RNA) where: Base-Base interactions energy: -268.441 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.492 local terms energy: -106.869153 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 9.146 (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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -572.283466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824035 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.158 local terms energy: -163.190090 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.295 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -561.050491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603760 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.001 local terms energy: -154.973008 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.292 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -561.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648665 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.830952 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -552.332816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665812 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.042 local terms energy: -149.862281 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.933 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -536.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465594 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.000 local terms energy: -140.284891 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -49.248 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -503.441871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705928 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.206 local terms energy: -145.009488 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 1.264 (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: 117 Temperature: 1.200000 Total energy: -483.540559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214040 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -120.755 Base-Backbone interact. energy: -1.496 local terms energy: -131.456392 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -468.940370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.355208 (E_RNA) where: Base-Base interactions energy: -344.051 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.572 local terms energy: -125.732110 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -451.982363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.982363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.366031 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.823 local terms energy: -116.707863 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -37.010 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -364.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.661792 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -90.737 Base-Backbone interact. energy: -1.024 local terms energy: -114.540483 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -574.484469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689190 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.045 local terms energy: -169.161774 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.920 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -565.758260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026071 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -159.535525 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -552.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150655 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.002 local terms energy: -159.276370 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -543.328274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104998 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.026 local terms energy: -158.840940 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -547.830861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257120 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.000 local terms energy: -151.724192 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -495.504630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465541 (E_RNA) where: Base-Base interactions energy: -356.479 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.316 local terms energy: -143.042299 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -479.544350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.198597 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.028 local terms energy: -134.982345 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.973 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -468.162755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.162755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314005 (E_RNA) where: Base-Base interactions energy: -347.146 where: short stacking energy: -125.474 Base-Backbone interact. energy: 1.981 local terms energy: -124.148954 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -446.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.023208 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -116.138 Base-Backbone interact. energy: 0.019 local terms energy: -124.919115 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -381.308712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.308712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190923 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -89.942 Base-Backbone interact. energy: 0.565 local terms energy: -110.966895 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 7.882 (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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -577.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658816 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.003 local terms energy: -171.601896 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -51.505 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -553.442690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755026 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.405 local terms energy: -155.159106 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -551.768192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943277 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.586963 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -549.421235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.866042 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.159 local terms energy: -150.913688 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -550.822185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.153259 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.001 local terms energy: -149.046609 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -503.772701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679392 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -132.476 Base-Backbone interact. energy: 1.470 local terms energy: -138.219663 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.472 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -486.298290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.298290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074341 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.421 local terms energy: -130.529679 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -476.615056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.615056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807328 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.865 local terms energy: -119.374688 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -438.873763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.873763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.633743 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.181 local terms energy: -110.487837 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -384.307176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894243 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.336 local terms energy: -123.459932 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 8.587 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -567.733717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997137 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.003 local terms energy: -163.103902 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -559.381088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468808 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.002 local terms energy: -160.151454 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -553.661217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222063 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.240 local terms energy: -160.450655 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.321158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.856168 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -151.421859 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.254 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -541.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912968 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.004 local terms energy: -143.700402 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -48.163 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -492.081103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212149 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -131.484 Base-Backbone interact. energy: -1.125 local terms energy: -128.848549 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -486.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.800999 (E_RNA) where: Base-Base interactions energy: -353.027 where: short stacking energy: -130.386 Base-Backbone interact. energy: -2.237 local terms energy: -135.537060 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -489.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311742 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.289 local terms energy: -142.573086 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -441.005941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.005941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.147888 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.214 local terms energy: -132.007946 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -386.899782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925465 (E_RNA) where: Base-Base interactions energy: -287.510 where: short stacking energy: -92.145 Base-Backbone interact. energy: 3.289 local terms energy: -105.874811 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -570.265443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903301 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.005 local terms energy: -162.653126 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.614 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -567.924747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265760 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.000 local terms energy: -168.634755 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -553.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313072 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.008 local terms energy: -152.700013 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -49.631 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: 121 Temperature: 1.050000 Total energy: -546.345009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.955782 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.014 local terms energy: -163.293717 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -538.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373203 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.001 local terms energy: -143.242792 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -484.182368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047562 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -125.419 Base-Backbone interact. energy: 0.283 local terms energy: -137.452818 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -491.119873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.950389 (E_RNA) where: Base-Base interactions energy: -341.394 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.073 local terms energy: -152.482831 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -43.167 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -473.841563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.841563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.269447 (E_RNA) where: Base-Base interactions energy: -348.854 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.571 local terms energy: -127.844339 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -410.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103276 (E_RNA) where: Base-Base interactions energy: -291.168 where: short stacking energy: -111.190 Base-Backbone interact. energy: 0.364 local terms energy: -126.299844 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 6.857 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -388.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.390849 (E_RNA) where: Base-Base interactions energy: -281.576 where: short stacking energy: -88.703 Base-Backbone interact. energy: 0.688 local terms energy: -110.503061 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -577.041107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676873 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.045 local terms energy: -170.343337 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -564.293714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551007 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.592 local terms energy: -167.340200 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -560.343404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477247 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.853079 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.459 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -548.829154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651674 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.158 local terms energy: -162.730944 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -548.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513187 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.002 local terms energy: -154.495549 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.782 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -494.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080442 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.577 local terms energy: -135.594027 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.606 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -478.404291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.404291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.395692 (E_RNA) where: Base-Base interactions energy: -347.900 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.133 local terms energy: -135.362107 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -489.143400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.143400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.826214 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -130.921 Base-Backbone interact. energy: -1.989 local terms energy: -133.902134 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -464.213963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201778 (E_RNA) where: Base-Base interactions energy: -338.467 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.228 local terms energy: -131.507301 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -401.419615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.419615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508289 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.190 local terms energy: -119.017196 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 7.089 (S_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: 123 Temperature: 0.900000 Total energy: -578.156018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488040 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.000 local terms energy: -169.565696 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -556.325652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874349 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.001 local terms energy: -154.837020 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.056 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -550.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380549 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.456 local terms energy: -149.349793 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520582 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.002 local terms energy: -151.623854 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.808 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.754530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.754530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086565 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.011 local terms energy: -159.086497 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -481.615031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.615031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339063 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -116.687 Base-Backbone interact. energy: 1.814 local terms energy: -138.256610 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.510031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847697 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.008 local terms energy: -137.051250 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 5.338 (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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.045208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491412 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -133.200 Base-Backbone interact. energy: -1.659 local terms energy: -129.769189 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -448.917837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.973971 (E_RNA) where: Base-Base interactions energy: -340.635 where: short stacking energy: -121.974 Base-Backbone interact. energy: 3.102 local terms energy: -115.440935 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 4.056 (S_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: -370.956981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.956981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572108 (E_RNA) where: Base-Base interactions energy: -285.803 where: short stacking energy: -95.048 Base-Backbone interact. energy: 7.627 local terms energy: -96.396416 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -568.884051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871349 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.007 local terms energy: -170.599083 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -564.144619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649901 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.000 local terms energy: -155.926422 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -556.756089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613627 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.000 local terms energy: -158.872056 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977112 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.004 local terms energy: -152.770955 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -537.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873024 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.009 local terms energy: -154.192151 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.960 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -492.341376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.341376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781376 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -125.909 Base-Backbone interact. energy: 0.180 local terms energy: -139.740212 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -479.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821997 (E_RNA) where: Base-Base interactions energy: -344.634 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.080 local terms energy: -141.108056 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 5.903 (S_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: 124 Temperature: 1.250000 Total energy: -478.218155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.218155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430503 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.046 local terms energy: -132.145339 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -459.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951842 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.402 local terms energy: -122.382206 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 4.878 (S_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: -359.766260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.202618 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -92.840 Base-Backbone interact. energy: 1.427 local terms energy: -103.286996 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 8.436 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.235007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628413 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.000 local terms energy: -162.564707 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -568.618680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081481 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.418055 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -566.440513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995547 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.522240 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.400 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -548.504869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671683 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.001 local terms energy: -153.870294 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -542.677194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844853 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.003 local terms energy: -158.225059 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -498.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470515 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.241 local terms energy: -128.174335 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -483.272080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.484542 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -119.788 Base-Backbone interact. energy: 3.320 local terms energy: -131.919595 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -471.992427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236631 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -124.145 Base-Backbone interact. energy: 0.017 local terms energy: -132.470965 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -454.033617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.033617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.927233 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.468 local terms energy: -110.125879 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 4.894 (S_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: -340.801409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.801409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.706302 (E_RNA) where: Base-Base interactions energy: -246.832 where: short stacking energy: -86.804 Base-Backbone interact. energy: 1.165 local terms energy: -106.814572 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -568.390881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951895 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.006 local terms energy: -158.921363 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -569.640961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834572 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.296 local terms energy: -166.852721 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.736 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -555.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164576 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.006 local terms energy: -159.935728 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.925 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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -546.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535895 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.003 local terms energy: -154.429424 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -546.227321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428266 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.005 local terms energy: -155.284867 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -488.277488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.277488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677062 (E_RNA) where: Base-Base interactions energy: -350.220 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.103 local terms energy: -141.353449 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -482.971057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.076893 (E_RNA) where: Base-Base interactions energy: -356.361 where: short stacking energy: -129.065 Base-Backbone interact. energy: 0.696 local terms energy: -133.412328 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -465.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.518286 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -124.052 Base-Backbone interact. energy: 0.211 local terms energy: -136.824310 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -445.959412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201120 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.854 local terms energy: -123.025076 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 6.242 (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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -339.141177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.119625 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -91.320 Base-Backbone interact. energy: 0.592 local terms energy: -93.980456 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 11.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -561.582929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305214 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.542674 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -560.194943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.620580 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.042 local terms energy: -163.151207 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -556.141046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505250 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.000 local terms energy: -154.115159 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -554.352377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.483660 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.296 local terms energy: -152.650640 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -543.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025883 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.836526 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -477.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211212 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.165 local terms energy: -137.283153 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -486.580205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579962 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.115 local terms energy: -129.760376 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -444.986824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.986824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.806150 (E_RNA) where: Base-Base interactions energy: -327.770 where: short stacking energy: -117.003 Base-Backbone interact. energy: -2.071 local terms energy: -119.964751 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -402.490093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.490093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.462833 (E_RNA) where: Base-Base interactions energy: -286.827 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.065 local terms energy: -123.570934 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -297.885483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.634261 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -84.134 Base-Backbone interact. energy: -2.519 local terms energy: -101.808388 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 16.749 (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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -567.833767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046273 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.001 local terms energy: -167.265570 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -561.163226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445289 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.122 local terms energy: -157.188514 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -559.504543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813336 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.747 local terms energy: -156.469364 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -546.221586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872127 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.003 local terms energy: -143.258062 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -47.763 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -540.738765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037430 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -146.106 Base-Backbone interact. energy: 1.458 local terms energy: -151.125384 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.303 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -491.981428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703705 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -129.260 Base-Backbone interact. energy: 2.370 local terms energy: -145.532570 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -486.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222562 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.423 local terms energy: -134.645802 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -459.662974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.662974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.120519 (E_RNA) where: Base-Base interactions energy: -328.901 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.050 local terms energy: -134.169735 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 3.458 (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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -413.568855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.568855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.145474 (E_RNA) where: Base-Base interactions energy: -307.840 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.655 local terms energy: -110.650600 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -319.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906312 (E_RNA) where: Base-Base interactions energy: -248.252 where: short stacking energy: -72.643 Base-Backbone interact. energy: 0.659 local terms energy: -81.313115 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 9.648 (S_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: 129 Temperature: 0.900000 Total energy: -575.532849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729617 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.002 local terms energy: -168.469980 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -561.060486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384619 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.000 local terms energy: -157.277088 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -572.500238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678029 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.003 local terms energy: -172.772763 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -547.158986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557507 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.006 local terms energy: -148.071114 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -541.914406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669422 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.003 local terms energy: -151.202277 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.231 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -493.624488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971295 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -127.026 Base-Backbone interact. energy: -0.302 local terms energy: -134.899599 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 2.347 (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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -482.088074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929488 (E_RNA) where: Base-Base interactions energy: -356.772 where: short stacking energy: -134.169 Base-Backbone interact. energy: 1.234 local terms energy: -127.391617 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -461.280702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.280702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.522325 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -124.679 Base-Backbone interact. energy: -1.519 local terms energy: -120.909700 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 3.242 (S_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: 129 Temperature: 1.300000 Total energy: -395.112085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.112085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422608 (E_RNA) where: Base-Base interactions energy: -296.529 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.515 local terms energy: -107.378687 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -32.048 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -344.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.579991 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -85.019 Base-Backbone interact. energy: 0.485 local terms energy: -103.932484 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -576.274755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376584 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.002 local terms energy: -161.487555 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -563.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081885 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.001 local terms energy: -156.059912 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -557.378095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.378095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722668 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.002 local terms energy: -157.535676 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.649 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -551.108608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536111 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.001 local terms energy: -154.413693 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.570 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -546.919578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635591 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.001 local terms energy: -152.962576 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -506.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379651 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -126.001 Base-Backbone interact. energy: 7.492 local terms energy: -145.519371 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.503 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -477.725258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.009893 (E_RNA) where: Base-Base interactions energy: -344.105 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.897 local terms energy: -137.007461 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -41.679 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -477.411957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924248 (E_RNA) where: Base-Base interactions energy: -341.850 where: short stacking energy: -120.026 Base-Backbone interact. energy: 0.477 local terms energy: -138.552007 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -431.360533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.360533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.668377 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.623 local terms energy: -119.578237 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 9.308 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -387.411252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734614 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -95.777 Base-Backbone interact. energy: 0.297 local terms energy: -114.239439 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -569.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930966 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -168.904506 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -568.629012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143250 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.290 local terms energy: -159.201716 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -52.648 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.209508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710010 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.215241 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.343 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -555.035321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374764 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.000 local terms energy: -161.555815 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -550.309732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740145 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.169 local terms energy: -155.380965 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -51.226 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -483.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098404 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.628 local terms energy: -132.348924 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 4.362 (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: 131 Temperature: 1.200000 Total energy: -472.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306427 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -122.033 Base-Backbone interact. energy: -1.356 local terms energy: -132.876986 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -472.093758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.093758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559951 (E_RNA) where: Base-Base interactions energy: -341.969 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.077 local terms energy: -132.514065 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -400.229101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.229101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.442263 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.139 local terms energy: -109.774233 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -410.513160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.513160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.720376 (E_RNA) where: Base-Base interactions energy: -309.764 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.201 local terms energy: -107.983696 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -568.689272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387808 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.620033 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.138 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -572.815155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279605 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.157 local terms energy: -156.592385 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -561.235130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579966 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.817820 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -551.323576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812055 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.000 local terms energy: -154.369419 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -540.576704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125559 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -152.425 Base-Backbone interact. energy: 0.446 local terms energy: -152.364768 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.435 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -474.723766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.723766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.775705 (E_RNA) where: Base-Base interactions energy: -351.964 where: short stacking energy: -113.402 Base-Backbone interact. energy: 0.198 local terms energy: -124.009321 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -480.594059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.544285 (E_RNA) where: Base-Base interactions energy: -350.858 where: short stacking energy: -126.528 Base-Backbone interact. energy: 1.889 local terms energy: -135.575287 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -484.830764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249858 (E_RNA) where: Base-Base interactions energy: -353.392 where: short stacking energy: -131.640 Base-Backbone interact. energy: 0.023 local terms energy: -133.880751 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -37.128 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -410.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.945987 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -99.308 Base-Backbone interact. energy: 0.957 local terms energy: -115.962745 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -395.671414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.671414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.218476 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.084 local terms energy: -108.794837 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -582.068718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392756 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.268 local terms energy: -172.259697 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -560.052420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.052420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191242 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.000 local terms energy: -150.965871 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.774 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -558.950954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226698 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.005 local terms energy: -162.406395 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.415 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: 133 Temperature: 1.050000 Total energy: -550.757664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193714 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.003 local terms energy: -152.646343 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -539.846454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.846454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717865 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.006 local terms energy: -146.936583 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -490.623191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.623191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444705 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.328 local terms energy: -131.554769 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -475.211311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.553845 (E_RNA) where: Base-Base interactions energy: -346.371 where: short stacking energy: -120.324 Base-Backbone interact. energy: 0.282 local terms energy: -130.464806 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -472.697229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.782068 (E_RNA) where: Base-Base interactions energy: -349.509 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.452 local terms energy: -128.725527 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -409.269488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.269488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.553583 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -97.420 Base-Backbone interact. energy: 1.545 local terms energy: -115.124180 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -402.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.371874 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.980 local terms energy: -132.958580 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -574.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577653 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.562036 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -562.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865679 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.001 local terms energy: -160.597186 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -556.647298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314116 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.000 local terms energy: -161.566600 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -551.599676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829950 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.240 local terms energy: -156.199628 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.947 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: 134 Temperature: 1.100000 Total energy: -542.703796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314052 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.006 local terms energy: -152.322208 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -477.569644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679079 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -120.423 Base-Backbone interact. energy: 1.088 local terms energy: -129.647536 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -477.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493420 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -120.572 Base-Backbone interact. energy: 0.231 local terms energy: -133.096038 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -466.421589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.421589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.342209 (E_RNA) where: Base-Base interactions energy: -337.071 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.605 local terms energy: -135.666280 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.016 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -429.514345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.514345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.645113 (E_RNA) where: Base-Base interactions energy: -327.118 where: short stacking energy: -112.149 Base-Backbone interact. energy: 3.971 local terms energy: -117.214935 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -430.593177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.593177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796883 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.658 local terms energy: -104.569484 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -573.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286558 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.702097 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -563.492876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931645 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.003 local terms energy: -155.660981 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -563.981420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385811 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.290 local terms energy: -158.732562 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -551.848765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334927 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.947812 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.526 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -550.428748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813245 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.170 local terms energy: -145.256245 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -491.981879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.981879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.875337 (E_RNA) where: Base-Base interactions energy: -359.948 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.013 local terms energy: -133.914054 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -495.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693161 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.415 local terms energy: -128.343049 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -42.269 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -493.557637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.705934 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.296 local terms energy: -133.437025 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -422.107516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388011 (E_RNA) where: Base-Base interactions energy: -304.668 where: short stacking energy: -103.588 Base-Backbone interact. energy: 1.394 local terms energy: -124.409464 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -429.133792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.133792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.637979 (E_RNA) where: Base-Base interactions energy: -324.897 where: short stacking energy: -116.466 Base-Backbone interact. energy: 0.909 local terms energy: -109.452276 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -570.913219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098354 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.575 local terms energy: -166.899175 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -562.002848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395645 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.331 local terms energy: -157.813661 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -554.597548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001539 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.002 local terms energy: -151.179067 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -562.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100019 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.000 local terms energy: -160.742680 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.637 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -544.393475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.393475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546106 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.001 local terms energy: -151.687527 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -500.617603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268469 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -128.578 Base-Backbone interact. energy: 1.177 local terms energy: -141.240360 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.651 (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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -474.644452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235472 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -119.971 Base-Backbone interact. energy: 0.160 local terms energy: -133.486192 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 3.591 (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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -477.657396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.989410 (E_RNA) where: Base-Base interactions energy: -346.417 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.390 local terms energy: -132.183063 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -421.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.286726 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -106.458 Base-Backbone interact. energy: -2.115 local terms energy: -123.890929 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 13.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -425.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.572665 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -104.779 Base-Backbone interact. energy: 0.187 local terms energy: -121.099287 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -30.080 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -573.438520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835864 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.001 local terms energy: -167.143978 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.859 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -562.845580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570070 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.791 local terms energy: -162.292408 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.422 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -554.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857958 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.007 local terms energy: -161.539597 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -560.077799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273198 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.001 local terms energy: -157.269681 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -547.145962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379439 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.411082 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -485.776536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.776536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.820446 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.246 local terms energy: -120.886049 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -480.385884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.385884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314498 (E_RNA) where: Base-Base interactions energy: -348.722 where: short stacking energy: -121.739 Base-Backbone interact. energy: -1.878 local terms energy: -130.714286 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -426.261989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.261989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.856179 (E_RNA) where: Base-Base interactions energy: -306.566 where: short stacking energy: -116.315 Base-Backbone interact. energy: -1.329 local terms energy: -129.960891 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 11.594 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -473.617964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.617964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458137 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -129.854 Base-Backbone interact. energy: 7.869 local terms energy: -133.063291 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.840 (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: 137 Temperature: 1.350000 Total energy: -389.362813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.362813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185423 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.866 local terms energy: -109.313484 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -558.494160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892182 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.004 local terms energy: -154.140703 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -563.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672237 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.819473 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -560.745145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008394 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.001 local terms energy: -158.895729 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -550.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834954 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.001 local terms energy: -155.773828 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.594 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: 138 Temperature: 1.100000 Total energy: -547.911525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017501 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.001 local terms energy: -152.083475 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -455.672054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.672054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029413 (E_RNA) where: Base-Base interactions energy: -336.796 where: short stacking energy: -115.714 Base-Backbone interact. energy: 0.538 local terms energy: -124.771643 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -484.653179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266413 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.864 local terms energy: -125.969133 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -413.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.083485 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -108.195 Base-Backbone interact. energy: -1.382 local terms energy: -117.930124 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -394.391999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.391999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.161885 (E_RNA) where: Base-Base interactions energy: -290.384 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.864 local terms energy: -109.914528 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 6.770 (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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -456.305566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.305566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.926220 (E_RNA) where: Base-Base interactions energy: -326.603 where: short stacking energy: -120.161 Base-Backbone interact. energy: 1.167 local terms energy: -137.490486 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -563.850849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913710 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.739285 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -564.700688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102511 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.002 local terms energy: -158.667357 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -559.372354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774548 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.004 local terms energy: -162.254964 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -561.075657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582669 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.007 local terms energy: -162.647921 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.447 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -544.116360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.513715 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.001 local terms energy: -142.058212 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.022 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: 139 Temperature: 1.150000 Total energy: -507.191981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.725382 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -126.604 Base-Backbone interact. energy: 1.329 local terms energy: -151.415630 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.204 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -453.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.135799 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.632 local terms energy: -129.387479 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -423.382181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.382181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.461216 (E_RNA) where: Base-Base interactions energy: -315.158 where: short stacking energy: -117.241 Base-Backbone interact. energy: 0.070 local terms energy: -117.372985 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -398.425055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.259036 (E_RNA) where: Base-Base interactions energy: -293.376 where: short stacking energy: -92.295 Base-Backbone interact. energy: 0.515 local terms energy: -110.397962 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -457.691266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.691266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882231 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -120.869 Base-Backbone interact. energy: -1.343 local terms energy: -118.336852 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -566.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744673 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.575 local terms energy: -164.416970 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -556.223056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376795 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.005 local terms energy: -159.730113 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -556.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857325 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.018 local terms energy: -154.062028 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -549.686591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881039 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.012 local terms energy: -152.701574 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -535.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974016 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.156 local terms energy: -148.612045 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -488.708387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217625 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -127.835 Base-Backbone interact. energy: -1.036 local terms energy: -130.355904 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -43.875 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: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -432.973150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.973150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773532 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.371 local terms energy: -126.335412 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -479.824227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.824227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778465 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -124.905 Base-Backbone interact. energy: 0.177 local terms energy: -138.989508 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -40.582 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -466.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026392 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -128.166 Base-Backbone interact. energy: 9.797 local terms energy: -138.366655 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 3.560 (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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -379.347948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.347948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.012306 (E_RNA) where: Base-Base interactions energy: -283.557 where: short stacking energy: -95.605 Base-Backbone interact. energy: 0.882 local terms energy: -105.252088 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -571.873877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049782 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.002 local terms energy: -162.518207 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.829 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -560.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120387 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.124 local terms energy: -158.073813 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.085 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: 141 Temperature: 1.000000 Total energy: -549.373028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886967 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.026 local terms energy: -146.131656 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.286 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -558.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978294 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.001 local terms energy: -158.258178 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.705 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -548.151065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786028 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.000 local terms energy: -162.029204 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -434.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963073 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.860 local terms energy: -118.117247 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -481.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422761 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.306 local terms energy: -130.341986 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -469.781256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.558593 (E_RNA) where: Base-Base interactions energy: -334.441 where: short stacking energy: -122.665 Base-Backbone interact. energy: -1.815 local terms energy: -136.303143 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -466.863293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737651 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.249 local terms energy: -124.003816 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 2.874 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -375.744196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.076149 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.083 local terms energy: -128.191407 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 20.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -581.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165635 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.285 local terms energy: -174.167044 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -52.181 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -568.706062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103217 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.001 local terms energy: -162.375254 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -555.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344267 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.003 local terms energy: -160.479051 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -549.014720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361438 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.039309 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.070415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785510 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.421 local terms energy: -159.870617 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -435.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.184397 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.904 local terms energy: -117.614894 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -477.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.882492 (E_RNA) where: Base-Base interactions energy: -351.354 where: short stacking energy: -127.739 Base-Backbone interact. energy: 0.892 local terms energy: -132.420394 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -465.673397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.060302 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -113.415 Base-Backbone interact. energy: 0.133 local terms energy: -140.965806 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 5.387 (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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -444.398214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.398214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.824665 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.555 local terms energy: -126.144128 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -377.710956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.795278 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.863 local terms energy: -118.541933 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 7.084 (S_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: 143 Temperature: 0.900000 Total energy: -572.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239372 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.880325 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -561.705286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872692 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.000 local terms energy: -159.747173 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -547.745016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121294 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.281 local terms energy: -155.294447 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.020 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -552.766479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307002 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.104599 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -537.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.856941 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.006 local terms energy: -156.637322 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -479.585922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186444 (E_RNA) where: Base-Base interactions energy: -350.719 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.194 local terms energy: -130.273760 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -431.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639290 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.256 local terms energy: -126.868341 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 13.011 (S_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: 143 Temperature: 1.250000 Total energy: -465.150801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.150801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.818599 (E_RNA) where: Base-Base interactions energy: -352.561 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.579 local terms energy: -115.679246 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -433.931534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.931534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.130984 (E_RNA) where: Base-Base interactions energy: -319.551 where: short stacking energy: -110.112 Base-Backbone interact. energy: 6.476 local terms energy: -124.055835 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 3.199 (S_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: 143 Temperature: 1.350000 Total energy: -379.266941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.266941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.308229 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -96.719 Base-Backbone interact. energy: 1.841 local terms energy: -114.333414 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 7.041 (S_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: 144 Temperature: 0.900000 Total energy: -574.492991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185856 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.004 local terms energy: -171.443336 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.798 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -563.995027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284928 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.002 local terms energy: -159.056426 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.275 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -560.802721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991024 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.001 local terms energy: -161.105220 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -547.892641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050009 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.638 local terms energy: -153.750303 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -540.984843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184493 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -151.395 Base-Backbone interact. energy: 1.948 local terms energy: -148.342294 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -494.761690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.955608 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.387 local terms energy: -126.342263 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -477.114776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.661194 (E_RNA) where: Base-Base interactions energy: -355.560 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.175 local terms energy: -125.925579 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -408.719021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.719021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.207576 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -117.920 Base-Backbone interact. energy: -1.064 local terms energy: -119.003826 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 16.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -463.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824063 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.610 local terms energy: -127.011097 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -388.231803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.008585 (E_RNA) where: Base-Base interactions energy: -284.223 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.007 local terms energy: -112.778256 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -569.143887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705009 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.008 local terms energy: -157.412694 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.409096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554711 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.002 local terms energy: -163.911119 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -553.248721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447642 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.001 local terms energy: -153.872725 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -537.280317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483147 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.431 local terms energy: -145.240447 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -49.422 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -552.228552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527646 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.239 local terms energy: -155.932378 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.978 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.264755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522059 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -127.155 Base-Backbone interact. energy: 0.404 local terms energy: -143.936472 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -481.236343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.236343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316390 (E_RNA) where: Base-Base interactions energy: -349.304 where: short stacking energy: -123.332 Base-Backbone interact. energy: -1.442 local terms energy: -132.569677 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.823 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -456.864511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.864511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.366577 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.126 local terms energy: -135.803857 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -409.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.731603 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.978 local terms energy: -117.587314 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -383.040734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.040734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350235 (E_RNA) where: Base-Base interactions energy: -272.199 where: short stacking energy: -88.471 Base-Backbone interact. energy: 0.222 local terms energy: -115.451141 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -562.096626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205355 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.003 local terms energy: -156.157601 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -562.150814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414582 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.294 local terms energy: -161.304547 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.888 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -556.838770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274753 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.002 local terms energy: -156.545397 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -535.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042918 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.085 local terms energy: -138.318696 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -547.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.300695 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.001 local terms energy: -153.237295 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -494.678520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.198936 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.543 local terms energy: -131.348729 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.071 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -482.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201159 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -125.234 Base-Backbone interact. energy: 0.264 local terms energy: -131.025182 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.649 (S_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: 146 Temperature: 1.250000 Total energy: -475.344669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444006 (E_RNA) where: Base-Base interactions energy: -342.974 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.331 local terms energy: -138.139470 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 6.099 (S_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: 146 Temperature: 1.300000 Total energy: -412.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.416539 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -96.422 Base-Backbone interact. energy: -1.136 local terms energy: -132.038707 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 8.101 (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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -360.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912840 (E_RNA) where: Base-Base interactions energy: -274.498 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.106 local terms energy: -95.309286 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -572.079989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358494 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.046 local terms energy: -165.698334 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -562.582609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984184 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.001 local terms energy: -157.470007 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.987 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -555.392427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293236 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.001 local terms energy: -167.311789 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388503 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.816698 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -534.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617175 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.025 local terms energy: -149.299838 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -498.668818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.668818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.221559 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -127.372 Base-Backbone interact. energy: -1.991 local terms energy: -144.500675 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.749 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -484.522961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.269027 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -132.525 Base-Backbone interact. energy: 1.778 local terms energy: -131.080464 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -42.297 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -484.658849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999403 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -128.873 Base-Backbone interact. energy: 0.374 local terms energy: -121.339069 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -400.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.599852 (E_RNA) where: Base-Base interactions energy: -303.268 where: short stacking energy: -109.311 Base-Backbone interact. energy: 0.545 local terms energy: -105.876908 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -378.455945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.716809 (E_RNA) where: Base-Base interactions energy: -274.305 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.214 local terms energy: -108.197950 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -570.075231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105856 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.172 local terms energy: -156.787936 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -558.728934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097530 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.002 local terms energy: -156.181130 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.952 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -556.814664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172605 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.003 local terms energy: -150.024883 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.127632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.176449 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.436 local terms energy: -160.239737 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -542.841909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082052 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.008 local terms energy: -158.233092 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -492.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624289 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -130.758 Base-Backbone interact. energy: -1.545 local terms energy: -143.460519 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -40.400 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -497.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.139088 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -127.231 Base-Backbone interact. energy: 2.136 local terms energy: -138.546154 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -468.790890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.790890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779925 (E_RNA) where: Base-Base interactions energy: -335.625 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.404 local terms energy: -135.750776 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -410.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.098109 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -114.910 Base-Backbone interact. energy: -2.069 local terms energy: -116.092525 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 18.518 (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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -405.929646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.929646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.868555 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -105.883 Base-Backbone interact. energy: 2.674 local terms energy: -110.009050 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -30.348 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -572.392990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576928 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.280 local terms energy: -160.779767 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.703 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: 149 Temperature: 0.950000 Total energy: -563.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733902 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.040441 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -556.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415088 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.001 local terms energy: -158.803391 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -549.929415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514197 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.003 local terms energy: -148.162534 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.425 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: 149 Temperature: 1.100000 Total energy: -557.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096157 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.011 local terms energy: -156.359925 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -484.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539208 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -123.449 Base-Backbone interact. energy: -1.963 local terms energy: -132.069038 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -485.369551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.369551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919415 (E_RNA) where: Base-Base interactions energy: -344.146 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.696 local terms energy: -145.077473 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 4.550 (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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -475.926503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920966 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.339 local terms energy: -135.890943 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -400.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.789870 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.359 local terms energy: -110.492324 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -457.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590196 (E_RNA) where: Base-Base interactions energy: -342.211 where: short stacking energy: -125.729 Base-Backbone interact. energy: -1.146 local terms energy: -117.233137 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -572.673296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918001 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.002 local terms energy: -167.200270 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.002 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: 150 Temperature: 0.950000 Total energy: -571.694976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137350 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.001 local terms energy: -167.933560 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.126 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -552.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343593 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.006 local terms energy: -149.980867 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.506 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -549.772091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630794 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.004 local terms energy: -154.272709 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.769 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -535.922682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134438 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.182 local terms energy: -143.961619 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -487.350855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.728863 (E_RNA) where: Base-Base interactions energy: -362.022 where: short stacking energy: -133.286 Base-Backbone interact. energy: 2.481 local terms energy: -129.187540 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -490.498726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.498726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.684884 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.289 local terms energy: -136.410212 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -460.673273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.778626 (E_RNA) where: Base-Base interactions energy: -331.295 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.364 local terms energy: -132.120279 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -476.975984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786641 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -122.009 Base-Backbone interact. energy: 1.526 local terms energy: -129.398216 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -386.049570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619054 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.330 local terms energy: -129.830728 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -571.919699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175100 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.002 local terms energy: -167.766942 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -554.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186193 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.003 local terms energy: -150.151554 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -556.161209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502980 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.011 local terms energy: -155.803399 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.419 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: 151 Temperature: 1.050000 Total energy: -555.426727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821774 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.612 local terms energy: -155.024326 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.741 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: 151 Temperature: 1.100000 Total energy: -542.675959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252384 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.019 local terms energy: -147.218995 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -498.098339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.098339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942159 (E_RNA) where: Base-Base interactions energy: -360.493 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.118 local terms energy: -139.331222 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -477.404651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.404651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.118982 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -118.268 Base-Backbone interact. energy: 0.419 local terms energy: -122.129221 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -469.695182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711249 (E_RNA) where: Base-Base interactions energy: -350.432 where: short stacking energy: -126.912 Base-Backbone interact. energy: 0.503 local terms energy: -122.781779 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -461.025896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.025896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.355596 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -111.939 Base-Backbone interact. energy: 0.012 local terms energy: -123.107962 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.330 (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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -381.684938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.684938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797439 (E_RNA) where: Base-Base interactions energy: -273.181 where: short stacking energy: -100.125 Base-Backbone interact. energy: 1.890 local terms energy: -118.506649 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -569.853153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645688 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.004 local terms energy: -164.506260 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.152 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -577.797305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090618 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.001 local terms energy: -170.766299 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -50.331 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -557.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080774 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.001 local terms energy: -156.895298 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.124 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -551.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548764 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.190 local terms energy: -151.426127 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -538.493333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172911 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.066 local terms energy: -154.061241 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -501.220215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.220215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064869 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.014 local terms energy: -136.019944 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -495.162543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904810 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -125.796 Base-Backbone interact. energy: 2.321 local terms energy: -143.008393 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -456.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238052 (E_RNA) where: Base-Base interactions energy: -319.428 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.259 local terms energy: -141.551584 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.217 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -465.919588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.919588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.201696 (E_RNA) where: Base-Base interactions energy: -338.881 where: short stacking energy: -121.714 Base-Backbone interact. energy: 1.681 local terms energy: -131.131009 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -354.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927306 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -85.652 Base-Backbone interact. energy: -1.303 local terms energy: -109.909954 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -576.236374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669704 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.005 local terms energy: -165.445726 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -569.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990699 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.205761 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -52.961 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: 153 Temperature: 1.000000 Total energy: -550.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309482 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -148.692 Base-Backbone interact. energy: 0.311 local terms energy: -152.475756 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.400 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -551.623386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.856342 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.157 local terms energy: -148.206934 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -531.447429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965272 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.002 local terms energy: -146.130295 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -499.775415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547440 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.022 local terms energy: -137.701178 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -476.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926479 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -122.050 Base-Backbone interact. energy: 1.719 local terms energy: -126.735012 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.661 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -476.792860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.792860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975796 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.689 local terms energy: -127.212596 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -442.940758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.940758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070196 (E_RNA) where: Base-Base interactions energy: -314.570 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.515 local terms energy: -135.217680 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -377.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011145 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.938 local terms energy: -119.403690 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 15.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -580.255187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922169 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.396353 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -549.307898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844363 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.031942 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -46.815 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: 154 Temperature: 1.000000 Total energy: -554.278530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599358 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.003 local terms energy: -160.240918 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -548.671110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924660 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -155.612 Base-Backbone interact. energy: 0.098 local terms energy: -152.747757 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.886 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -543.048281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251156 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.013 local terms energy: -144.392727 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -488.303329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.746417 (E_RNA) where: Base-Base interactions energy: -350.574 where: short stacking energy: -124.886 Base-Backbone interact. energy: 0.276 local terms energy: -140.448522 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -470.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.886868 (E_RNA) where: Base-Base interactions energy: -344.870 where: short stacking energy: -121.237 Base-Backbone interact. energy: -1.398 local terms energy: -128.619111 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -485.111866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.654877 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -126.339 Base-Backbone interact. energy: -1.225 local terms energy: -128.917348 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -471.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.837617 (E_RNA) where: Base-Base interactions energy: -352.868 where: short stacking energy: -125.125 Base-Backbone interact. energy: -0.460 local terms energy: -122.510485 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -373.176477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299634 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -97.551 Base-Backbone interact. energy: -1.226 local terms energy: -120.521274 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -565.086261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186502 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.002 local terms energy: -155.052449 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -571.577520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767566 (E_RNA) where: Base-Base interactions energy: -403.358 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.005 local terms energy: -169.057488 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -544.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280829 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.032 local terms energy: -147.713624 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -557.927979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134741 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.083 local terms energy: -158.323058 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.013 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: 155 Temperature: 1.100000 Total energy: -532.965524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531170 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.576 local terms energy: -139.178365 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.890 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -488.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.862723 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.608 local terms energy: -123.362585 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -483.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918838 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -119.208 Base-Backbone interact. energy: 1.842 local terms energy: -130.276961 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -41.905 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -486.601235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290010 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -134.434 Base-Backbone interact. energy: -1.003 local terms energy: -122.535299 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.992 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -478.083481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.083481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715815 (E_RNA) where: Base-Base interactions energy: -360.217 where: short stacking energy: -129.321 Base-Backbone interact. energy: 2.951 local terms energy: -122.566539 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -360.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.259159 (E_RNA) where: Base-Base interactions energy: -260.781 where: short stacking energy: -80.008 Base-Backbone interact. energy: -1.199 local terms energy: -106.120475 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -565.638046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169685 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.002 local terms energy: -165.437789 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.758 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -554.187306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510330 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.004 local terms energy: -150.991376 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -555.855112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414567 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.842477 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -543.762738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308898 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.010 local terms energy: -136.722855 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.975 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: 156 Temperature: 1.100000 Total energy: -499.295477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.537017 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -120.467 Base-Backbone interact. energy: -1.530 local terms energy: -137.795475 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -534.735572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.317143 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -148.159 Base-Backbone interact. energy: 0.298 local terms energy: -137.438480 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -491.623143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928624 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.938 local terms energy: -134.806158 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -465.237250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.192173 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.418 local terms energy: -126.177496 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -467.140863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.492937 (E_RNA) where: Base-Base interactions energy: -346.109 where: short stacking energy: -116.609 Base-Backbone interact. energy: 2.775 local terms energy: -128.159146 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -367.854062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.090927 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.305 local terms energy: -118.607131 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.523522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905734 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.718144 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.288 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -560.880877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250688 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.000 local terms energy: -162.573874 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -52.364 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -552.331731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014407 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.125 local terms energy: -155.985130 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.892 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -547.090972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.090972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471889 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.001 local terms energy: -150.069639 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -512.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891333 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.397 local terms energy: -155.213306 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -531.735052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.735052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104462 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.044 local terms energy: -143.352633 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -481.924046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080303 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.073 local terms energy: -138.962255 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -462.570349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090963 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -124.720 Base-Backbone interact. energy: -0.359 local terms energy: -112.078646 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -457.028575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.056593 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.023 local terms energy: -125.066991 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -368.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.265492 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.938 local terms energy: -108.894472 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 12.243 (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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -569.647776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807525 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.000 local terms energy: -162.109168 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -571.891294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296233 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.001 local terms energy: -167.717401 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.389 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -551.745286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261291 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.360 local terms energy: -162.219963 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.315 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -551.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734592 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.246 local terms energy: -156.217298 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -537.991948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.991948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464243 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.529 local terms energy: -146.201152 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -506.226555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.226555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619454 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.098 local terms energy: -127.562331 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.393 (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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -474.699612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975416 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.963 local terms energy: -129.408985 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -477.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020496 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -120.057 Base-Backbone interact. energy: 4.004 local terms energy: -127.391292 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.495 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -382.499759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.499759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.553715 (E_RNA) where: Base-Base interactions energy: -285.286 where: short stacking energy: -102.112 Base-Backbone interact. energy: -1.278 local terms energy: -102.990210 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -433.989517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.257264 (E_RNA) where: Base-Base interactions energy: -331.281 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.098 local terms energy: -109.877981 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 7.268 (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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -561.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234010 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.003 local terms energy: -175.078246 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -567.134595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333310 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.613600 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -554.134868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766233 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.636 local terms energy: -163.143497 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.466 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -558.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.953103 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.002 local terms energy: -160.530910 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.329 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -544.693398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009971 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.002 local terms energy: -149.199724 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -476.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013405 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.164 local terms energy: -124.909426 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -492.126190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.657415 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -128.063 Base-Backbone interact. energy: 0.153 local terms energy: -132.816644 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -43.068 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -473.388098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589703 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -123.341 Base-Backbone interact. energy: 0.829 local terms energy: -135.391725 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 7.202 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -363.817723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.499903 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -98.517 Base-Backbone interact. energy: -1.031 local terms energy: -107.551186 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -454.784278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.784278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.169812 (E_RNA) where: Base-Base interactions energy: -319.165 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.398 local terms energy: -137.606326 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -571.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.807245 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.006 local terms energy: -160.737777 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.162 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -563.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.256135 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.159 local terms energy: -162.247988 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -552.246542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.440828 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.008 local terms energy: -156.846614 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.173 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: 160 Temperature: 1.050000 Total energy: -552.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183492 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.000 local terms energy: -157.843361 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.701 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -545.165367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.165367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304119 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.292 local terms energy: -157.021013 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -483.772729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.486886 (E_RNA) where: Base-Base interactions energy: -353.411 where: short stacking energy: -133.890 Base-Backbone interact. energy: -0.951 local terms energy: -131.125706 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 1.714 (S_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: 160 Temperature: 1.200000 Total energy: -475.378863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.378863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474663 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.231 local terms energy: -131.383538 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -480.528578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.599670 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.904 local terms energy: -139.992428 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.728 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -435.885190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.885190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132909 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -113.506 Base-Backbone interact. energy: 0.267 local terms energy: -120.371158 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -348.634891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436041 (E_RNA) where: Base-Base interactions energy: -266.920 where: short stacking energy: -95.855 Base-Backbone interact. energy: -1.188 local terms energy: -94.327288 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 13.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -574.126896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350474 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.003 local terms energy: -165.599783 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.214 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -561.319214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.319214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713088 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.002 local terms energy: -158.428425 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -554.027057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484393 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.576 local terms energy: -157.707605 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -550.833153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276593 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.360 local terms energy: -149.595013 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.099 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: 161 Temperature: 1.100000 Total energy: -545.312428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980580 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.002 local terms energy: -148.316658 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -483.955249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.955249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540986 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.743 local terms energy: -134.172676 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.234 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -477.627499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.627499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594273 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -122.167 Base-Backbone interact. energy: 0.409 local terms energy: -128.111673 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -485.518978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873805 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -121.433 Base-Backbone interact. energy: 1.258 local terms energy: -135.822702 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -468.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310669 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.169 local terms energy: -135.518527 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -342.303933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.018534 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -87.698 Base-Backbone interact. energy: -1.823 local terms energy: -94.983210 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -566.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933091 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.282 local terms energy: -158.762771 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.625 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -567.918897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392346 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -162.943 Base-Backbone interact. energy: 0.176 local terms energy: -162.395443 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.721 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -556.198099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392336 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.119232 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.739 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -551.527283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662209 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.637788 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -543.170312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757459 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.005 local terms energy: -152.876468 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -472.272299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.521713 (E_RNA) where: Base-Base interactions energy: -349.545 where: short stacking energy: -123.881 Base-Backbone interact. energy: 1.133 local terms energy: -130.110465 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -474.604873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.183057 (E_RNA) where: Base-Base interactions energy: -340.905 where: short stacking energy: -135.937 Base-Backbone interact. energy: 1.481 local terms energy: -138.758444 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 3.578 (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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -477.535447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.459161 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.468 local terms energy: -132.078199 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -38.899 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -458.851135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.851135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879238 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -119.619 Base-Backbone interact. energy: 0.047 local terms energy: -133.434081 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -364.244419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.244419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.583545 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -91.309 Base-Backbone interact. energy: -1.163 local terms energy: -104.806422 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -563.193322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507030 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.022 local terms energy: -157.215264 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.477 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -566.403679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641301 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.001 local terms energy: -163.347358 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -561.131091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255624 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.000 local terms energy: -163.715241 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -559.696089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921451 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.399 local terms energy: -160.127142 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -544.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092173 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.059 local terms energy: -149.869715 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -493.960813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.960813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493170 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.777 local terms energy: -138.345144 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 1.532 (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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -467.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.549374 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -122.916 Base-Backbone interact. energy: 0.023 local terms energy: -122.104397 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -474.860274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628334 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -119.485 Base-Backbone interact. energy: 1.023 local terms energy: -125.998053 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.107 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -465.802299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.729533 (E_RNA) where: Base-Base interactions energy: -337.754 where: short stacking energy: -126.222 Base-Backbone interact. energy: 4.821 local terms energy: -134.796890 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.927 (S_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: 163 Temperature: 1.350000 Total energy: -360.483664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.013292 (E_RNA) where: Base-Base interactions energy: -275.132 where: short stacking energy: -93.356 Base-Backbone interact. energy: -1.471 local terms energy: -99.411038 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 15.530 (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: 164 Temperature: 0.900000 Total energy: -573.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914874 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.577 local terms energy: -160.543465 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -558.371063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840011 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.001 local terms energy: -155.810660 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -557.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379201 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.003 local terms energy: -153.115920 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -554.895966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128515 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.000 local terms energy: -159.294801 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -553.638394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860431 (E_RNA) where: Base-Base interactions energy: -397.095 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.001 local terms energy: -156.763837 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -484.643614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579858 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -129.618 Base-Backbone interact. energy: 2.631 local terms energy: -135.819350 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -479.823357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.450822 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.015 local terms energy: -130.032456 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -483.936442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.936442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610532 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.298 local terms energy: -130.702179 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -457.357116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.207443 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.799 local terms energy: -122.651060 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -352.503421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.707567 (E_RNA) where: Base-Base interactions energy: -262.783 where: short stacking energy: -93.774 Base-Backbone interact. energy: 0.452 local terms energy: -100.376248 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -572.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198779 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.157 local terms energy: -171.179029 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -50.875 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -566.172731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263649 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.000 local terms energy: -156.685535 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.279 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: 165 Temperature: 1.000000 Total energy: -550.454778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857150 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.000 local terms energy: -158.899974 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -552.850825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105252 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.001 local terms energy: -152.113554 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -547.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559869 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.849448 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -481.431028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.431028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.982154 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -122.159 Base-Backbone interact. energy: 0.607 local terms energy: -136.135143 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.880 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -481.589896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797142 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.010 local terms energy: -126.412118 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -462.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450787 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -123.992 Base-Backbone interact. energy: 0.850 local terms energy: -132.338592 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -465.486869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.486869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.234820 (E_RNA) where: Base-Base interactions energy: -331.315 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.722 local terms energy: -136.197918 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -334.009295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.009295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.481804 (E_RNA) where: Base-Base interactions energy: -222.584 where: short stacking energy: -82.380 Base-Backbone interact. energy: -1.134 local terms energy: -120.461809 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -575.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047967 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.000 local terms energy: -172.458230 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -53.228 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -561.363398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350423 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.209107 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -556.435964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102694 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.001 local terms energy: -151.016875 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -542.620290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958217 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -151.089 Base-Backbone interact. energy: 1.638 local terms energy: -147.235475 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.032 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -549.195869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427924 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.412 local terms energy: -155.356344 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -47.654 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -485.292634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391531 (E_RNA) where: Base-Base interactions energy: -352.497 where: short stacking energy: -119.018 Base-Backbone interact. energy: 1.253 local terms energy: -136.146994 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.048 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -474.759217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388132 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -123.964 Base-Backbone interact. energy: 1.633 local terms energy: -123.864407 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -464.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.264496 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -122.111 Base-Backbone interact. energy: 0.447 local terms energy: -131.022728 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.995 (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: 166 Temperature: 1.300000 Total energy: -470.806280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.806280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.432871 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.430 local terms energy: -125.302019 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -343.852276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.852276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.534915 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -81.279 Base-Backbone interact. energy: -0.655 local terms energy: -111.653493 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -572.014211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106316 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.124 local terms energy: -164.247081 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.673 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -565.360313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710688 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.017 local terms energy: -159.325541 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -561.219411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403643 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -152.978 Base-Backbone interact. energy: 0.656 local terms energy: -162.485177 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -546.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886102 (E_RNA) where: Base-Base interactions energy: -396.456 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.014 local terms energy: -150.416560 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.411 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -542.784072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045290 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.265571 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -481.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000688 (E_RNA) where: Base-Base interactions energy: -367.088 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.079 local terms energy: -115.832972 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -36.231 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -481.418431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.012525 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -129.142 Base-Backbone interact. energy: 2.954 local terms energy: -136.151280 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -41.564 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -476.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865975 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -121.909 Base-Backbone interact. energy: -1.064 local terms energy: -139.624398 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -463.456275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.456275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436132 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -119.226 Base-Backbone interact. energy: 5.129 local terms energy: -137.151156 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -318.677141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.677141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.111064 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.746 local terms energy: -107.131406 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -574.044361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380313 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.033531 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -566.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.106586 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.960362 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.441 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -552.199086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376204 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.017 local terms energy: -154.074749 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -544.930438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385831 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.958056 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.455 (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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -549.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599167 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.000 local terms energy: -155.968481 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -486.208600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.208600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871390 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -130.732 Base-Backbone interact. energy: 2.242 local terms energy: -125.778133 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -38.500 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -483.591524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.261275 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.381 local terms energy: -141.171588 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.704 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -456.451326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.451326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.684978 (E_RNA) where: Base-Base interactions energy: -342.718 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.741 local terms energy: -116.226114 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -454.413462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.169632 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -125.670 Base-Backbone interact. energy: 1.159 local terms energy: -109.348398 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -36.355 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -334.151575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.151575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677298 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.481 local terms energy: -100.290799 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -572.199688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573976 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.004 local terms energy: -162.637936 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -53.125 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -567.021735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364188 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.009 local terms energy: -159.156500 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.430 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -552.291208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.507307 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.589 local terms energy: -153.114890 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.308 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -557.102826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.102826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315681 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.045 local terms energy: -159.561816 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -542.699901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.699901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.584929 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.812 local terms energy: -156.914645 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.195 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -496.016440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.016440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956549 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -132.413 Base-Backbone interact. energy: 1.048 local terms energy: -135.155229 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.987 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -485.000802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.000802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.171100 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -131.101 Base-Backbone interact. energy: 0.047 local terms energy: -139.917371 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -467.239212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.980643 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -124.681 Base-Backbone interact. energy: 0.114 local terms energy: -120.640080 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -453.902793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.504403 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.776 local terms energy: -119.438325 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -353.407614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.964459 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -93.991 Base-Backbone interact. energy: 1.484 local terms energy: -112.283177 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 12.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -568.817143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952735 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.899675 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -565.490767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859216 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.289 local terms energy: -166.047015 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.891 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -559.529937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563387 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.004 local terms energy: -158.307948 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -550.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.171499 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.042 local terms energy: -155.038713 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -545.182666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211093 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.002 local terms energy: -143.129116 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.989 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -505.426216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183296 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -129.249 Base-Backbone interact. energy: 2.400 local terms energy: -139.529012 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -479.178786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021245 (E_RNA) where: Base-Base interactions energy: -336.505 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.675 local terms energy: -145.348309 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -475.238959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.238959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264350 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -120.639 Base-Backbone interact. energy: 0.606 local terms energy: -128.930557 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -38.952 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -472.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075846 (E_RNA) where: Base-Base interactions energy: -338.458 where: short stacking energy: -126.286 Base-Backbone interact. energy: 0.262 local terms energy: -135.880319 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.599 (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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -379.749828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.749828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300006 (E_RNA) where: Base-Base interactions energy: -276.357 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.276 local terms energy: -115.254918 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -571.166793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278542 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.001 local terms energy: -163.607709 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -47.461 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -561.636614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293734 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.064 local terms energy: -160.039777 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030800 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.003 local terms energy: -159.931535 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -549.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050011 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.005 local terms energy: -151.144105 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -51.702 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -544.371572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006158 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.221 local terms energy: -157.434302 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.973 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -481.983390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718162 (E_RNA) where: Base-Base interactions energy: -355.378 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.591 local terms energy: -126.749167 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -493.094972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.094972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224736 (E_RNA) where: Base-Base interactions energy: -356.833 where: short stacking energy: -124.312 Base-Backbone interact. energy: 0.754 local terms energy: -138.145245 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -464.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.565779 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.371 local terms energy: -132.427765 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -460.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.044343 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -121.484 Base-Backbone interact. energy: -1.021 local terms energy: -131.360394 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -391.971263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.971263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246137 (E_RNA) where: Base-Base interactions energy: -303.583 where: short stacking energy: -108.786 Base-Backbone interact. energy: -1.018 local terms energy: -91.644615 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -5.664 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -563.055086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317780 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.021730 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.554 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: 172 Temperature: 0.950000 Total energy: -564.189067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524315 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.006 local terms energy: -156.714275 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.256 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -549.396791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795982 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.002 local terms energy: -148.628527 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -547.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738484 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.009 local terms energy: -150.047378 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -49.508 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -538.457444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619026 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.005 local terms energy: -147.731111 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -476.911436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548795 (E_RNA) where: Base-Base interactions energy: -350.234 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.473 local terms energy: -127.770323 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -481.896886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.896886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.308053 (E_RNA) where: Base-Base interactions energy: -348.144 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.504 local terms energy: -134.659530 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.750 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -484.155132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544472 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -136.016 Base-Backbone interact. energy: 2.836 local terms energy: -129.123389 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -462.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238690 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.605 local terms energy: -130.760998 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -401.087530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.858989 (E_RNA) where: Base-Base interactions energy: -286.634 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.102 local terms energy: -123.122454 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -564.580713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132055 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.112128 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.965 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -559.080661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340034 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.281 local terms energy: -162.351926 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.679 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -558.136003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468767 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.417782 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -538.319729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599463 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.247 local terms energy: -138.649159 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -545.904955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.332811 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.001 local terms energy: -152.891966 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.772 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -478.163074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.701725 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.328 local terms energy: -135.682083 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -474.221948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.221948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013920 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -120.881 Base-Backbone interact. energy: -1.531 local terms energy: -137.627493 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -470.927646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523579 (E_RNA) where: Base-Base interactions energy: -349.390 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.752 local terms energy: -121.381861 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -476.066527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.916596 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.538 local terms energy: -136.463660 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -398.629847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.629847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511894 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -96.485 Base-Backbone interact. energy: 0.235 local terms energy: -117.872549 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -32.994 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -570.400044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715618 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.004 local terms energy: -165.517061 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -556.938588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291077 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.004 local terms energy: -164.414081 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -548.609255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926224 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.012 local terms energy: -149.479131 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -48.594 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: 174 Temperature: 1.050000 Total energy: -550.480622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571975 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.002 local terms energy: -148.206912 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -538.921614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.921614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.331616 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -149.048 Base-Backbone interact. energy: 0.259 local terms energy: -151.636254 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -472.536304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.015542 (E_RNA) where: Base-Base interactions energy: -339.143 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.798 local terms energy: -138.074294 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -506.360768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020663 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -134.233 Base-Backbone interact. energy: 2.488 local terms energy: -143.149865 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -483.414668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.414668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143315 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.980 local terms energy: -133.126098 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -458.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096600 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -124.553 Base-Backbone interact. energy: 1.659 local terms energy: -115.958023 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -409.028620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.790885 (E_RNA) where: Base-Base interactions energy: -303.655 where: short stacking energy: -114.107 Base-Backbone interact. energy: 0.551 local terms energy: -124.958397 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 16.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -564.486990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680187 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.052 local terms energy: -156.874034 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.193 (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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -559.140478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.892128 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.007 local terms energy: -163.490180 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.780 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -555.746624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224100 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.940890 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.104 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -563.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827882 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.763781 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -552.118316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891886 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.123390 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.625 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -491.652912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.171032 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.058 local terms energy: -138.091830 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -39.708 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -486.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059152 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -126.111 Base-Backbone interact. energy: -1.569 local terms energy: -125.888210 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -453.499974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.499974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.920476 (E_RNA) where: Base-Base interactions energy: -319.919 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.824 local terms energy: -137.177426 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -461.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.723603 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.280 local terms energy: -117.910201 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -369.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.055409 (E_RNA) where: Base-Base interactions energy: -278.526 where: short stacking energy: -105.360 Base-Backbone interact. energy: -0.615 local terms energy: -109.914339 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 19.346 (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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -565.969651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242906 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.003 local terms energy: -166.669799 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -565.974024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555261 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.001 local terms energy: -167.064360 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -560.433308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868718 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.002 local terms energy: -159.416770 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -550.085476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520547 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.002 local terms energy: -157.127655 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -542.538034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919208 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.004 local terms energy: -153.467575 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -493.356157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371411 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -135.210 Base-Backbone interact. energy: 1.037 local terms energy: -131.925098 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -38.312 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -476.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.796273 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.221 local terms energy: -137.675140 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -477.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477617 (E_RNA) where: Base-Base interactions energy: -356.586 where: short stacking energy: -129.263 Base-Backbone interact. energy: 0.381 local terms energy: -122.272782 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -466.686927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.718930 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -128.351 Base-Backbone interact. energy: 2.374 local terms energy: -123.477388 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -383.193710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398753 (E_RNA) where: Base-Base interactions energy: -283.154 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.313 local terms energy: -114.440838 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -563.773878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507455 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.066 local terms energy: -163.194694 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.679 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -557.401201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698235 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.003 local terms energy: -154.096870 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -548.760739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.760739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758707 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.001 local terms energy: -148.901498 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810135 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.000 local terms energy: -152.708399 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.559 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -544.475184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823116 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.009 local terms energy: -153.460239 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.690 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -483.542294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491003 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -128.335 Base-Backbone interact. energy: 1.183 local terms energy: -128.769866 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -487.418757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.434650 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -126.327 Base-Backbone interact. energy: 0.149 local terms energy: -137.664587 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -464.350034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.085602 (E_RNA) where: Base-Base interactions energy: -340.318 where: short stacking energy: -116.369 Base-Backbone interact. energy: 4.592 local terms energy: -136.359738 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -467.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810325 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -125.183 Base-Backbone interact. energy: 0.545 local terms energy: -124.912004 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -376.007127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.007127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315291 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.180 local terms energy: -111.018282 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 8.308 (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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139939 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.000 local terms energy: -161.190441 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -561.467711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901900 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.015 local terms energy: -162.929919 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -549.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821781 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.003 local terms energy: -155.211855 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -545.416663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956410 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -148.016 Base-Backbone interact. energy: 0.053 local terms energy: -158.121037 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -536.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113754 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.004 local terms energy: -158.209101 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -485.399081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952020 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -125.418 Base-Backbone interact. energy: 0.384 local terms energy: -122.195260 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.677 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -482.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080447 (E_RNA) where: Base-Base interactions energy: -342.874 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.140 local terms energy: -144.346357 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.275 (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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -476.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309769 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -124.099 Base-Backbone interact. energy: 1.286 local terms energy: -137.322976 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -424.388740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.430443 (E_RNA) where: Base-Base interactions energy: -301.615 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.051 local terms energy: -128.764134 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 6.042 (S_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: 178 Temperature: 1.350000 Total energy: -460.999385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.602974 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.768 local terms energy: -131.644327 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -574.885976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178439 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.001 local terms energy: -168.681155 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.724 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -569.575259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009031 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.001 local terms energy: -166.190520 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -556.691791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851034 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.008 local terms energy: -153.372748 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -549.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895304 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.001 local terms energy: -154.990219 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -47.269 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -534.083345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338756 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.003 local terms energy: -146.837773 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -491.136865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.136865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700603 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.581 local terms energy: -142.742184 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -470.120676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.120676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.286675 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -129.845 Base-Backbone interact. energy: 4.288 local terms energy: -125.977709 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -466.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.874748 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -111.076 Base-Backbone interact. energy: 0.775 local terms energy: -131.434615 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -410.012673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.012673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.743836 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -117.480 Base-Backbone interact. energy: 5.640 local terms energy: -121.839050 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -461.857526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.112800 (E_RNA) where: Base-Base interactions energy: -328.899 where: short stacking energy: -112.371 Base-Backbone interact. energy: -2.212 local terms energy: -133.001593 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 2.255 (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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -569.728185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909738 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.009 local terms energy: -158.713631 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -562.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139636 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.004 local terms energy: -165.073980 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.364132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619582 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.002 local terms energy: -162.993677 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.329 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -549.655118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987813 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.004 local terms energy: -143.183066 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.767 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -540.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.921406 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.726 local terms energy: -152.524097 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -491.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.616642 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.819 local terms energy: -132.286124 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -461.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.524477 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -114.621 Base-Backbone interact. energy: -2.315 local terms energy: -134.692943 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 3.381 (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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -448.478047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.478047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159446 (E_RNA) where: Base-Base interactions energy: -323.640 where: short stacking energy: -120.062 Base-Backbone interact. energy: 2.477 local terms energy: -132.996330 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -458.317249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192279 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -133.542 Base-Backbone interact. energy: 2.532 local terms energy: -111.158423 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -9.737 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -425.885272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.885272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012896 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.571 local terms energy: -123.372878 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -569.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851190 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.009 local terms energy: -162.628007 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.582 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -560.950317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551512 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.001 local terms energy: -151.350091 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.673 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.971679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269296 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.834657 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.861 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.155435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960445 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.001 local terms energy: -151.035664 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.658 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -540.294361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328667 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.021 local terms energy: -142.798359 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.773 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -490.717849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552859 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -133.399 Base-Backbone interact. energy: 1.505 local terms energy: -132.953970 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -481.207557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.614444 (E_RNA) where: Base-Base interactions energy: -346.575 where: short stacking energy: -121.783 Base-Backbone interact. energy: -1.428 local terms energy: -134.611773 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.407 (S_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: 181 Temperature: 1.250000 Total energy: -461.823585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.440698 (E_RNA) where: Base-Base interactions energy: -335.391 where: short stacking energy: -121.195 Base-Backbone interact. energy: 0.715 local terms energy: -130.764337 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -436.900941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.077864 (E_RNA) where: Base-Base interactions energy: -319.193 where: short stacking energy: -111.407 Base-Backbone interact. energy: -1.034 local terms energy: -118.851280 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.499 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -448.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.873320 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.402 local terms energy: -108.181004 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -574.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.845663 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.000 local terms energy: -166.706327 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -559.926074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.926074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327788 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.001 local terms energy: -165.016303 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -48.904 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -565.846827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218506 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.003 local terms energy: -164.204879 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -550.610114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755436 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.487 local terms energy: -154.477325 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -540.228752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427494 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.004 local terms energy: -149.194014 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.344 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -501.959544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.094846 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.630 local terms energy: -133.317196 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -470.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056576 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -125.173 Base-Backbone interact. energy: 3.395 local terms energy: -132.309979 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -481.371200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.193035 (E_RNA) where: Base-Base interactions energy: -344.372 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.303 local terms energy: -138.518383 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 1.822 (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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -451.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.486408 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.621 local terms energy: -123.761176 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.725 (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: 182 Temperature: 1.350000 Total energy: -490.069967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.069967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630182 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.291 local terms energy: -148.224874 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -570.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792102 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.300813 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.483 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -559.479978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620885 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.799097 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -561.659224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868036 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.074 local terms energy: -154.325036 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -546.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694499 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.001 local terms energy: -153.621566 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -48.386 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -539.197933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429160 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.040 local terms energy: -150.097740 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -492.316135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.316135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908018 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -134.633 Base-Backbone interact. energy: -1.002 local terms energy: -129.252349 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.882 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -497.784222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961455 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.185 local terms energy: -145.581395 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.465 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -463.721521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310404 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -124.387 Base-Backbone interact. energy: 2.819 local terms energy: -112.944034 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -462.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436371 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.310 local terms energy: -123.634229 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -493.785091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.580439 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.239 local terms energy: -125.400784 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -579.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417294 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.001 local terms energy: -171.854865 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -565.061646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289648 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.005 local terms energy: -163.581563 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -551.994353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224522 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.127 local terms energy: -151.616880 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -555.607499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876193 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.002 local terms energy: -162.491888 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.995 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -547.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448477 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.637235 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -499.980911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.980911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829805 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -121.238 Base-Backbone interact. energy: 2.938 local terms energy: -141.226093 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -475.339651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.339651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982884 (E_RNA) where: Base-Base interactions energy: -359.355 where: short stacking energy: -130.617 Base-Backbone interact. energy: -1.286 local terms energy: -115.341214 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -38.960 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -482.964508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.964508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.057374 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.617 local terms energy: -127.351444 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -487.053825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097544 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.627 local terms energy: -144.224431 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -445.847804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.847804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.761303 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -119.889 Base-Backbone interact. energy: 0.568 local terms energy: -122.149122 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -571.265400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479005 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.000 local terms energy: -176.383827 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -564.838801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298948 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -152.835 Base-Backbone interact. energy: 0.369 local terms energy: -165.412391 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -556.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704616 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.038 local terms energy: -161.850118 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -554.882416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468390 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.599239 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.595 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -542.663875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196100 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.002 local terms energy: -158.221012 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.950 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -518.309077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.309077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960281 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -143.386 Base-Backbone interact. energy: 0.749 local terms energy: -136.619300 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.562 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: 185 Temperature: 1.200000 Total energy: -491.232428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.232428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.164393 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -129.432 Base-Backbone interact. energy: 2.905 local terms energy: -139.324161 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -507.570168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754939 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -137.215 Base-Backbone interact. energy: 0.032 local terms energy: -141.198184 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -457.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767585 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.201 local terms energy: -120.971288 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -450.396135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.396135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.899008 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -117.281 Base-Backbone interact. energy: 0.728 local terms energy: -126.853008 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 6.503 (S_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: 186 Temperature: 0.900000 Total energy: -563.191365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.191365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716096 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.017 local terms energy: -163.238837 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -572.056967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436743 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.000 local terms energy: -168.754491 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.863 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: 186 Temperature: 1.000000 Total energy: -554.555275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093899 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.822 local terms energy: -156.486104 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -544.149292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.149292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822567 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.002 local terms energy: -156.259410 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.501 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: 186 Temperature: 1.100000 Total energy: -513.806679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582878 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.023 local terms energy: -146.789487 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.745 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -536.489099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383569 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.002 local terms energy: -151.158724 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -527.997326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.360763 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.004 local terms energy: -148.704544 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -475.730878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.730878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589328 (E_RNA) where: Base-Base interactions energy: -346.641 where: short stacking energy: -120.461 Base-Backbone interact. energy: -1.380 local terms energy: -131.568434 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -450.325779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383034 (E_RNA) where: Base-Base interactions energy: -326.648 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.540 local terms energy: -128.195073 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -438.249709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.249709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.407056 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.267 local terms energy: -117.353212 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -559.921666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082576 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.005 local terms energy: -157.443345 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.217 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -557.355080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.882577 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.577 local terms energy: -160.608772 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -565.858095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009854 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.001 local terms energy: -165.550956 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.032575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412793 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.289 local terms energy: -156.715424 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.219 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -508.917915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819857 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.039 local terms energy: -156.780881 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -42.322 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -540.099536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592291 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.542186 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -519.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.598060 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.003 local terms energy: -142.667276 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -48.480 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -477.124786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467159 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.226 local terms energy: -135.647582 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -450.285326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.330255 (E_RNA) where: Base-Base interactions energy: -341.025 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.082 local terms energy: -117.223100 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -448.468796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102327 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -114.460 Base-Backbone interact. energy: 0.173 local terms energy: -127.261205 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -570.553457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621777 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.006 local terms energy: -158.652372 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.585 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: 188 Temperature: 0.950000 Total energy: -558.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026237 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.012 local terms energy: -162.804119 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.900 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -568.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644989 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.009 local terms energy: -169.130984 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -52.080 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -557.331078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856858 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.004 local terms energy: -161.183331 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.557 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -551.893430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353212 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.000 local terms energy: -157.143710 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -517.051859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.051859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.452539 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.126 local terms energy: -146.412876 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -486.310490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784553 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.932 local terms energy: -128.798341 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -516.273550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904005 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.005 local terms energy: -153.578207 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -458.353100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.958893 (E_RNA) where: Base-Base interactions energy: -340.460 where: short stacking energy: -118.034 Base-Backbone interact. energy: -1.083 local terms energy: -118.416353 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -453.251158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.251158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.250220 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -123.656 Base-Backbone interact. energy: 0.185 local terms energy: -121.416212 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -567.515470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687636 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.080 local terms energy: -164.909697 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.861 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -571.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848526 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.310340 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -549.867007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059162 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.059 local terms energy: -150.269391 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -551.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775341 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.156 local terms energy: -161.141162 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -546.714748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613465 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.001 local terms energy: -146.540748 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -501.454516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.454516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471799 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -130.709 Base-Backbone interact. energy: -1.137 local terms energy: -137.998053 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -503.812749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.325020 (E_RNA) where: Base-Base interactions energy: -364.532 where: short stacking energy: -138.098 Base-Backbone interact. energy: 0.092 local terms energy: -139.885473 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -507.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079004 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.057 local terms energy: -148.764957 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -47.006 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -468.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.188041 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.048 local terms energy: -130.513199 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -425.635842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.635842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.936591 (E_RNA) where: Base-Base interactions energy: -317.208 where: short stacking energy: -112.040 Base-Backbone interact. energy: 1.248 local terms energy: -111.976112 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -572.356407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786619 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.001 local terms energy: -163.682102 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.469 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -566.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363534 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.009 local terms energy: -165.970720 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -552.611713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117747 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.396217 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -543.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640503 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.002 local terms energy: -152.083092 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -508.331006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604405 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.628 local terms energy: -145.100367 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -36.863 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -548.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996757 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.000 local terms energy: -150.830779 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -524.220946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685587 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.029 local terms energy: -145.721898 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.353 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -499.428886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.161986 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.031 local terms energy: -140.457842 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -449.987582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.987582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772725 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -111.860 Base-Backbone interact. energy: 0.342 local terms energy: -133.846155 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -429.248869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.248869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.126373 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -118.188 Base-Backbone interact. energy: 1.647 local terms energy: -103.784675 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -30.020 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -576.359079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679276 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.042 local terms energy: -158.934603 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.840 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: 191 Temperature: 0.950000 Total energy: -563.501285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682696 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.004 local terms energy: -157.610247 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -554.952416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967879 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.004 local terms energy: -154.646502 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -546.045366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.123693 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.069 local terms energy: -161.999710 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -515.514393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.776435 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -132.794 Base-Backbone interact. energy: -1.059 local terms energy: -145.990551 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.954 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -539.470470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.470470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905135 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.000 local terms energy: -144.252939 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.266 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -524.003357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455211 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.062 local terms energy: -145.692415 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -457.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196929 (E_RNA) where: Base-Base interactions energy: -322.500 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.189 local terms energy: -138.508078 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -477.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596804 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.125 local terms energy: -118.664954 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -405.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.886408 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -98.508 Base-Backbone interact. energy: 0.232 local terms energy: -117.102355 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -578.445177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608608 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.241 local terms energy: -165.051037 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -565.686517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112490 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.453391 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -551.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423758 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.031 local terms energy: -161.264800 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -557.784393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074645 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.044 local terms energy: -152.651674 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -545.003390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499546 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.005 local terms energy: -154.367955 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -490.566349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144616 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -125.696 Base-Backbone interact. energy: 0.620 local terms energy: -142.404108 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.434 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -517.512858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.512858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.432113 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.001 local terms energy: -150.032223 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -459.641617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.641617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.088413 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -121.044 Base-Backbone interact. energy: 1.753 local terms energy: -123.211274 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -36.851 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -470.870104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.870104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.196545 (E_RNA) where: Base-Base interactions energy: -358.853 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.134 local terms energy: -113.209506 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -42.825 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -442.588655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.069510 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.026 local terms energy: -113.782402 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -577.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983681 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.000 local terms energy: -165.540310 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -565.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835712 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -154.549 Base-Backbone interact. energy: 0.167 local terms energy: -158.278446 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.258 (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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -564.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157675 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -157.115 Base-Backbone interact. energy: 0.046 local terms energy: -165.590231 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -555.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981856 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.934586 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.417 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: 193 Temperature: 1.100000 Total energy: -549.839160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123033 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.075 local terms energy: -158.858806 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -47.364 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -535.712245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195033 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.005 local terms energy: -143.874583 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.720 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -481.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.472881 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.122 local terms energy: -128.320748 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -496.120001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821443 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.001 local terms energy: -139.933909 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.520 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -474.482860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.817318 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -123.217 Base-Backbone interact. energy: 4.030 local terms energy: -142.248585 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 2.334 (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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -456.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709252 (E_RNA) where: Base-Base interactions energy: -335.723 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.282 local terms energy: -121.703829 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -572.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241687 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.000 local terms energy: -169.291488 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -562.804580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307415 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -151.643 Base-Backbone interact. energy: 0.858 local terms energy: -169.827950 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.706 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -553.653543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668071 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.290 local terms energy: -158.012602 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -557.368521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751500 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.002 local terms energy: -163.208192 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.620 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -548.133238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888953 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.086 local terms energy: -152.500778 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.249 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -535.207676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.891118 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.786 local terms energy: -143.347700 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.641 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -526.076443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729626 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.007 local terms energy: -147.571047 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -478.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747183 (E_RNA) where: Base-Base interactions energy: -356.779 where: short stacking energy: -131.904 Base-Backbone interact. energy: 1.821 local terms energy: -126.788728 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 3.582 (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: 194 Temperature: 1.300000 Total energy: -461.999647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.927448 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -132.641 Base-Backbone interact. energy: 0.609 local terms energy: -131.853026 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -437.698107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.604106 (E_RNA) where: Base-Base interactions energy: -328.978 where: short stacking energy: -117.985 Base-Backbone interact. energy: 2.450 local terms energy: -114.075710 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -575.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550173 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.123 local terms energy: -172.939339 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.784 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -561.608094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846658 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.003 local terms energy: -155.682781 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.989 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -556.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285695 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.759220 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -50.363 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -555.126249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687424 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.003 local terms energy: -154.394675 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -545.837438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295934 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.124 local terms energy: -147.672716 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.228 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -528.537687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622306 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.016 local terms energy: -138.012001 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -49.728 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -517.310034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048938 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.027 local terms energy: -143.286740 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -469.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279919 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -129.635 Base-Backbone interact. energy: 2.427 local terms energy: -129.862802 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -471.087172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.087172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.846483 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -126.530 Base-Backbone interact. energy: 0.176 local terms energy: -122.340915 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -34.068 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -446.870288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.870288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.061141 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -114.016 Base-Backbone interact. energy: 0.141 local terms energy: -134.798614 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -35.944 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -572.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592935 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.257533 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.316 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -558.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711139 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.123 local terms energy: -163.438277 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -559.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518294 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.002 local terms energy: -154.038292 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -549.602736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858176 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.001 local terms energy: -151.678046 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -547.494745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894155 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.004 local terms energy: -145.713995 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -537.978168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513009 (E_RNA) where: Base-Base interactions energy: -391.915 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.001 local terms energy: -146.596564 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.509 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -532.455208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195232 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.001 local terms energy: -160.482455 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -459.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.417248 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -120.283 Base-Backbone interact. energy: 0.904 local terms energy: -121.919355 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -33.902 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -455.242507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.242507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.565973 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.374 local terms energy: -126.751906 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -437.253251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.991402 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -123.335 Base-Backbone interact. energy: 1.901 local terms energy: -117.898875 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -37.942 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -573.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174825 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.011 local terms energy: -160.969010 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.473 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: 197 Temperature: 0.950000 Total energy: -572.275760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537188 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.002 local terms energy: -169.098191 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.392 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: 197 Temperature: 1.000000 Total energy: -553.018690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294803 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -159.007597 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.008 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -557.086134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361026 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.004 local terms energy: -157.552358 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.344 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -537.268257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722666 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.002 local terms energy: -140.965314 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -543.366960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883822 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.001 local terms energy: -150.726749 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -514.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.986050 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.002 local terms energy: -127.606177 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -474.333009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022585 (E_RNA) where: Base-Base interactions energy: -343.722 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.301 local terms energy: -134.547140 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -450.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.687055 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -124.185 Base-Backbone interact. energy: 2.032 local terms energy: -127.788436 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -456.166414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857639 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -130.935 Base-Backbone interact. energy: -2.143 local terms energy: -127.056651 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -571.303398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630970 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.877454 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -571.278223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679464 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.000 local terms energy: -160.063978 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.947 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -562.942966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290287 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.004 local terms energy: -164.727642 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -550.577569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717964 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.753139 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.510 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -542.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845778 (E_RNA) where: Base-Base interactions energy: -384.297 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.002 local terms energy: -158.546848 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -522.497863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046169 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.009 local terms energy: -141.255564 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -518.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.346703 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.239 local terms energy: -143.361690 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.375 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -472.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.233179 (E_RNA) where: Base-Base interactions energy: -348.158 where: short stacking energy: -118.407 Base-Backbone interact. energy: 5.815 local terms energy: -132.889704 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -40.122 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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -452.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.271674 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.653 local terms energy: -120.106641 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -465.148385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.944967 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.439 local terms energy: -132.829724 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -567.755741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179449 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.465948 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -563.126550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234444 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.005 local terms energy: -164.246403 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -555.177017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.029341 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.002 local terms energy: -156.100433 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.950 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -552.328180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619355 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.016 local terms energy: -154.345874 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -543.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506295 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.004 local terms energy: -156.604884 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -520.010358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.725416 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.033 local terms energy: -149.324925 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -45.300 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -527.040991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738611 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.120 local terms energy: -145.356940 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -473.436153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.617727 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -118.078 Base-Backbone interact. energy: -1.405 local terms energy: -136.313230 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.575 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -424.656891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.586229 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.275 local terms energy: -113.866383 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.681 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -454.175946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.175946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.266566 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.493 local terms energy: -120.662579 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 2.091 (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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -568.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132702 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.002 local terms energy: -157.611850 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -561.205057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507357 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.019 local terms energy: -159.160440 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -550.689480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050240 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.003 local terms energy: -156.697828 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -539.309761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727190 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.220 local terms energy: -148.881810 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.854 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -517.664872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111267 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.184 local terms energy: -138.657606 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 2.446 (S_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: 200 Temperature: 1.150000 Total energy: -542.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525325 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.001 local terms energy: -144.499952 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -47.139 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -483.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375393 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -127.514 Base-Backbone interact. energy: -1.588 local terms energy: -136.042602 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -507.804337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.804337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245652 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.016 local terms energy: -130.322907 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -446.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.544336 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -118.174 Base-Backbone interact. energy: 0.883 local terms energy: -121.923405 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.328 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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -429.482624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.482624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.746939 (E_RNA) where: Base-Base interactions energy: -306.024 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.035 local terms energy: -125.687414 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -570.000775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332415 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.122 local terms energy: -169.225759 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -558.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998776 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.001 local terms energy: -158.400489 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -553.893663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494252 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -147.779 Base-Backbone interact. energy: 0.276 local terms energy: -167.097951 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.246 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -546.238166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673432 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.001 local terms energy: -146.638760 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -528.981925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.981925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196757 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.002 local terms energy: -140.074880 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -501.231383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.231383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295840 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -136.301 Base-Backbone interact. energy: 0.250 local terms energy: -135.200838 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -535.328816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466474 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.044 local terms energy: -146.978478 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -515.739054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.873868 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.281 local terms energy: -142.954572 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -450.061069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.061069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.041187 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.378 local terms energy: -118.031471 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -441.604098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.604098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.434102 (E_RNA) where: Base-Base interactions energy: -318.763 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.084 local terms energy: -123.587630 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -573.652716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962111 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.122 local terms energy: -161.161483 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.465 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -562.380989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.380989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004091 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.000 local terms energy: -163.751317 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.611 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -555.917317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430558 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.106 local terms energy: -153.839315 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -51.137 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -546.979811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269189 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.002 local terms energy: -149.145761 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -508.581152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975308 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -136.414 Base-Backbone interact. energy: 2.526 local terms energy: -140.079094 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -534.342590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.342590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804910 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.174 local terms energy: -145.107647 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -536.026232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893337 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.002 local terms energy: -144.799746 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -524.069463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.069463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794606 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.004 local terms energy: -145.057523 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -451.102058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.950733 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -119.606 Base-Backbone interact. energy: 0.284 local terms energy: -127.468807 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. 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: -444.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.096303 (E_RNA) where: Base-Base interactions energy: -321.747 where: short stacking energy: -124.780 Base-Backbone interact. energy: 2.711 local terms energy: -130.060775 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 4.832 (S_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: 203 Temperature: 0.900000 Total energy: -570.353598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580608 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.002 local terms energy: -165.250030 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.933 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -565.166581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524173 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.003 local terms energy: -161.903661 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.177 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -552.095603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508689 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.012 local terms energy: -156.581167 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -557.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614474 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.001 local terms energy: -164.880508 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -495.989595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.989595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.487141 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -130.424 Base-Backbone interact. energy: -1.111 local terms energy: -143.588067 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -541.368241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.368241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766178 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.126 local terms energy: -149.509477 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.965 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: 203 Temperature: 1.200000 Total energy: -517.560928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340043 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.414 local terms energy: -133.556263 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -47.034 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -524.636271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389021 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.105 local terms energy: -148.153973 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -453.624672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870487 (E_RNA) where: Base-Base interactions energy: -343.063 where: short stacking energy: -119.698 Base-Backbone interact. energy: 1.077 local terms energy: -114.316630 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -437.389461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972875 (E_RNA) where: Base-Base interactions energy: -314.274 where: short stacking energy: -117.983 Base-Backbone interact. energy: 2.119 local terms energy: -128.817546 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -570.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003769 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.001 local terms energy: -169.436938 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.300 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -556.521294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254437 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.508223 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.588 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -553.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618495 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.123144 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.763 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -546.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957395 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.604 local terms energy: -152.408967 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -553.391286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806286 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.002 local terms energy: -160.236367 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -492.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812529 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -127.805 Base-Backbone interact. energy: 0.590 local terms energy: -133.429417 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -533.295150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487958 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.002 local terms energy: -148.124699 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -46.388 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -514.736274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284456 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -141.649 Base-Backbone interact. energy: 1.923 local terms energy: -139.574846 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -457.807596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.807596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.073170 (E_RNA) where: Base-Base interactions energy: -348.174 where: short stacking energy: -129.883 Base-Backbone interact. energy: 2.831 local terms energy: -114.730417 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.588 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -454.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.699325 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.009 local terms energy: -139.066060 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -566.983192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335168 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.003 local terms energy: -161.443783 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -568.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557744 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.002 local terms energy: -155.666129 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -52.153 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -557.907048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346636 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.002 local terms energy: -162.945923 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.526 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: 205 Temperature: 1.050000 Total energy: -552.428048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.859022 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.173 local terms energy: -152.689914 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.465 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -550.417963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783264 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.002 local terms energy: -147.865531 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -542.344524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786653 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.576 local terms energy: -154.341279 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.275 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -481.488341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.488341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.042623 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -129.261 Base-Backbone interact. energy: 0.160 local terms energy: -126.355629 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 3.554 (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: 205 Temperature: 1.250000 Total energy: -467.364231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894868 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -121.289 Base-Backbone interact. energy: 3.453 local terms energy: -124.234651 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.215 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -492.990008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421852 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.215 local terms energy: -142.405880 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -448.169929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.169929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373581 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -125.450 Base-Backbone interact. energy: 1.765 local terms energy: -116.733323 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -567.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509859 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.240 local terms energy: -160.171907 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.256 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -562.883292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401449 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.031 local terms energy: -168.371380 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.894 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -561.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354814 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.001 local terms energy: -158.012242 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -550.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944076 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.441 local terms energy: -142.539175 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -555.883599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.883599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434772 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.042 local terms energy: -156.455291 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.828 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -542.806205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257819 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.001 local terms energy: -162.552145 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.570 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -484.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.473771 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -126.657 Base-Backbone interact. energy: 1.059 local terms energy: -130.611753 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -466.652915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867280 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.748 local terms energy: -127.287484 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -501.582884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.582884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502677 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.637 local terms energy: -136.167427 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -422.371710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.756056 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.270 local terms energy: -116.042506 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 9.384 (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: 207 Temperature: 0.900000 Total energy: -576.034730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305889 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.000 local terms energy: -167.273412 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -567.471146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822777 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.042 local terms energy: -165.524350 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -560.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072369 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.077 local terms energy: -163.527191 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.497 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -553.832432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240321 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.053 local terms energy: -155.186556 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.392 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.895738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166894 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.005 local terms energy: -159.465204 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.863518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.717170 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.001 local terms energy: -151.721565 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -468.449347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.449347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250911 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.166 local terms energy: -116.288281 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -38.153 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -525.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176575 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.014 local terms energy: -140.322637 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.912 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -465.191282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.155083 (E_RNA) where: Base-Base interactions energy: -341.580 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.308 local terms energy: -127.034836 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -402.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.680568 (E_RNA) where: Base-Base interactions energy: -288.058 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.256 local terms energy: -120.366308 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -36.726 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -580.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086731 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.699 local terms energy: -165.868105 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.645 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -571.424083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654221 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.000 local terms energy: -161.632041 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -558.960589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502659 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.002 local terms energy: -162.576146 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.987 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -555.693267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994904 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.541333 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -549.650535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996931 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -150.988 Base-Backbone interact. energy: 0.735 local terms energy: -154.272997 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.417 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -540.567345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016316 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.014 local terms energy: -147.648267 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.315 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -536.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443157 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.044 local terms energy: -141.996532 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -485.721505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921826 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -129.880 Base-Backbone interact. energy: 0.261 local terms energy: -137.152331 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -471.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263137 (E_RNA) where: Base-Base interactions energy: -353.371 where: short stacking energy: -127.112 Base-Backbone interact. energy: 0.121 local terms energy: -120.013220 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -35.641 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -427.161783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.161783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.937482 (E_RNA) where: Base-Base interactions energy: -305.754 where: short stacking energy: -101.856 Base-Backbone interact. energy: 0.176 local terms energy: -123.358884 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.002 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -565.056144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205290 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.000 local terms energy: -161.500120 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.136 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -563.725581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178198 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.648 local terms energy: -170.487281 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -564.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082923 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.003 local terms energy: -153.310859 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -549.396596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776742 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.283 local terms energy: -145.195762 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.665 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: 209 Temperature: 1.100000 Total energy: -538.353266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.941163 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.243 local terms energy: -152.898334 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -533.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975469 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.002 local terms energy: -141.471258 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -46.215 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -533.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.028074 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.013 local terms energy: -153.413196 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -470.773151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775383 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.258 local terms energy: -118.906123 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -465.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663009 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -111.077 Base-Backbone interact. energy: 1.325 local terms energy: -116.422059 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -35.673 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -440.228404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.915339 (E_RNA) where: Base-Base interactions energy: -322.630 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.671 local terms energy: -121.613445 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -573.361308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.361308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525271 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.126 local terms energy: -159.015491 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.680148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058760 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.165 local terms energy: -162.731030 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -555.325078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078903 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.001697 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.404 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -554.746434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.746434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150491 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.310598 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -546.641454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111318 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.003 local terms energy: -139.243146 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -527.530279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050505 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.001 local terms energy: -139.380645 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -526.630091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131591 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.066 local terms energy: -147.931864 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -471.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170806 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -128.105 Base-Backbone interact. energy: -1.009 local terms energy: -125.716122 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -450.621527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.621527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.627671 (E_RNA) where: Base-Base interactions energy: -322.934 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.044 local terms energy: -130.649044 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. 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: -435.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799104 (E_RNA) where: Base-Base interactions energy: -311.534 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.371 local terms energy: -128.894949 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -572.493114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814418 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.043 local terms energy: -165.826129 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.226 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -566.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318974 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.005 local terms energy: -169.003474 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.927 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -569.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125504 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.006 local terms energy: -158.877910 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.970 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -551.254342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569731 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.041 local terms energy: -156.406374 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.142 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: 211 Temperature: 1.100000 Total energy: -550.222223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574172 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.122 local terms energy: -158.342830 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -539.238669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599504 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.006 local terms energy: -149.830034 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -515.513460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693347 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.010 local terms energy: -142.332965 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -460.287498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.287498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770735 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -106.039 Base-Backbone interact. energy: 0.255 local terms energy: -128.935822 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -457.247947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.837203 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.288 local terms energy: -131.748373 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -441.916834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.345429 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -117.741 Base-Backbone interact. energy: 3.966 local terms energy: -115.875075 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -576.775711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.775711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122857 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -166.607213 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -567.658346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088181 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.002 local terms energy: -165.229982 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.357 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: 212 Temperature: 1.000000 Total energy: -561.773177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113164 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.005 local terms energy: -149.742520 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.991 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.888533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215716 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.002 local terms energy: -154.633406 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -538.792949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020374 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.002 local terms energy: -150.417771 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -546.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115952 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.000 local terms energy: -151.431381 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -523.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529148 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.042 local terms energy: -148.144335 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -465.760904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.468301 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -125.922 Base-Backbone interact. energy: -1.169 local terms energy: -122.959348 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -468.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.585988 (E_RNA) where: Base-Base interactions energy: -334.051 where: short stacking energy: -121.132 Base-Backbone interact. energy: 0.986 local terms energy: -136.521085 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -389.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928377 (E_RNA) where: Base-Base interactions energy: -288.326 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.018 local terms energy: -103.585047 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -573.855411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281759 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.000 local terms energy: -168.070606 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -559.543779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324143 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.000 local terms energy: -162.837650 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -562.337598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839760 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.163 local terms energy: -158.239187 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -548.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233452 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.015 local terms energy: -159.223495 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -553.951792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254501 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.127 local terms energy: -156.491382 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -540.725346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572176 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.167 local terms energy: -148.536804 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -514.789305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120067 (E_RNA) where: Base-Base interactions energy: -377.680 where: short stacking energy: -142.773 Base-Backbone interact. energy: 1.617 local terms energy: -139.057151 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.632 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: 213 Temperature: 1.250000 Total energy: -466.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199631 (E_RNA) where: Base-Base interactions energy: -342.117 where: short stacking energy: -123.803 Base-Backbone interact. energy: 1.340 local terms energy: -133.104620 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -466.496184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091832 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -117.488 Base-Backbone interact. energy: 1.524 local terms energy: -136.487344 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -38.238 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: 213 Temperature: 1.350000 Total energy: -390.016238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.316889 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.599 local terms energy: -113.044326 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -565.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.488617 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.017 local terms energy: -160.962632 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.208 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -562.644995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887561 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.001 local terms energy: -154.824632 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.341 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: 214 Temperature: 1.000000 Total energy: -571.952058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411257 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.004 local terms energy: -166.986196 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -554.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337391 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.292 local terms energy: -161.759692 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -545.097975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390584 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.001 local terms energy: -151.442027 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -51.020 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -532.476818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878367 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.003 local terms energy: -152.690546 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.583 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: 214 Temperature: 1.200000 Total energy: -515.953201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067382 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.003 local terms energy: -137.882024 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -473.550682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.242172 (E_RNA) where: Base-Base interactions energy: -348.870 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.906 local terms energy: -129.673943 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -452.065881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109761 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -122.205 Base-Backbone interact. energy: 0.156 local terms energy: -120.761837 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -428.893796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.893796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083489 (E_RNA) where: Base-Base interactions energy: -312.948 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.903 local terms energy: -117.232914 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -572.417342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581557 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.001 local terms energy: -165.439899 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -560.255643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513951 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.007 local terms energy: -158.468411 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.522 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: 215 Temperature: 1.000000 Total energy: -555.701019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311674 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.007 local terms energy: -157.295953 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -52.954 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -547.092734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.092734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479251 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.001 local terms energy: -152.578951 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -541.262374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.262374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737955 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.003 local terms energy: -160.260228 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -530.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658091 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.001 local terms energy: -140.156256 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -519.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.917582 (E_RNA) where: Base-Base interactions energy: -389.570 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.046 local terms energy: -131.301527 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -49.089 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -459.468056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.596670 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.995 local terms energy: -141.914653 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.866 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -478.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.535740 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -133.051 Base-Backbone interact. energy: 1.962 local terms energy: -128.021114 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -403.314916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.314916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245019 (E_RNA) where: Base-Base interactions energy: -295.616 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.114 local terms energy: -110.515015 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -568.745808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942761 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.001 local terms energy: -168.297982 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.451 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: 216 Temperature: 0.950000 Total energy: -559.743731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.743731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991338 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.127 local terms energy: -154.384768 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -567.315607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715807 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.000 local terms energy: -161.266915 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.526 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: 216 Temperature: 1.050000 Total energy: -553.528313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713724 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.002 local terms energy: -162.435115 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.086 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -538.946627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242320 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.000 local terms energy: -159.925668 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -539.614489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824941 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.147 local terms energy: -159.384279 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -469.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.066306 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -127.391 Base-Backbone interact. energy: -1.432 local terms energy: -135.930145 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -504.834978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.834978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178907 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.004 local terms energy: -129.634841 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -458.660063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.373680 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.088 local terms energy: -115.443644 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -379.994362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.396818 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.575 local terms energy: -121.118470 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 6.402 (S_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: 217 Temperature: 0.900000 Total energy: -573.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079106 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.156 local terms energy: -172.446741 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -52.123 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -554.422277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711809 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.123 local terms energy: -158.685431 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.086 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -550.528132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018609 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.001 local terms energy: -150.461542 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.036 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -549.243164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479296 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.086 local terms energy: -164.882340 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.377 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.951841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421813 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.000 local terms energy: -148.191455 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -538.758757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.758757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305815 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.001 local terms energy: -150.920555 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -462.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600387 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.373 local terms energy: -121.404040 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -34.172 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -509.397184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.397184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056118 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.005 local terms energy: -147.494480 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -454.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.079702 (E_RNA) where: Base-Base interactions energy: -335.510 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.860 local terms energy: -121.570612 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 2.163 (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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -388.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.490570 (E_RNA) where: Base-Base interactions energy: -280.235 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.080 local terms energy: -114.175951 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.717 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -566.385022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935746 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.001 local terms energy: -169.642844 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.391 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -563.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283476 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.050 local terms energy: -166.063743 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -564.581709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.955787 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.002 local terms energy: -166.625386 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.712 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -549.043090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844277 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.897062 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.882 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -534.367164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644825 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.000 local terms energy: -143.460933 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -537.321040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693479 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.140 local terms energy: -139.624049 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.415 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: 218 Temperature: 1.200000 Total energy: -510.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.170229 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -149.597 Base-Backbone interact. energy: 0.358 local terms energy: -142.700179 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -469.580760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.580760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001260 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -130.477 Base-Backbone interact. energy: -1.800 local terms energy: -124.002874 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -445.299740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.299740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.290688 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -125.351 Base-Backbone interact. energy: 2.022 local terms energy: -108.134093 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -391.172052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.296909 (E_RNA) where: Base-Base interactions energy: -279.219 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.620 local terms energy: -120.458600 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 9.125 (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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -567.466483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756013 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.001 local terms energy: -163.123230 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -559.879518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038938 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.006 local terms energy: -147.835443 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.841 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -563.003855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107295 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.245 local terms energy: -162.194479 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -545.049187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604989 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -145.774 Base-Backbone interact. energy: 0.337 local terms energy: -159.278677 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -530.218247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668690 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.003 local terms energy: -149.512993 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.877 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -539.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229762 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.001 local terms energy: -144.062129 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -509.261615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600161 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.587 local terms energy: -140.804621 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.977 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: 219 Temperature: 1.250000 Total energy: -478.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448610 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.595 local terms energy: -121.633062 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -454.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.347038 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -115.443 Base-Backbone interact. energy: 0.170 local terms energy: -118.437716 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.068 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -418.362113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.362113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986507 (E_RNA) where: Base-Base interactions energy: -300.694 where: short stacking energy: -113.867 Base-Backbone interact. energy: 5.900 local terms energy: -131.191597 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.323759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583511 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.128 local terms energy: -163.107920 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.905 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -557.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759302 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.218908 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.467 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -553.786998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074293 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.002 local terms energy: -160.258972 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -557.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.325156 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.055 local terms energy: -156.966477 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.232 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -547.304669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784822 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.690638 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.815 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: 220 Temperature: 1.150000 Total energy: -532.272176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788609 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.239 local terms energy: -144.768439 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -46.796 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -489.192467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726945 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -124.298 Base-Backbone interact. energy: 0.933 local terms energy: -139.562996 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -519.836266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.836266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.500950 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.001 local terms energy: -146.528313 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -407.688981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.114648 (E_RNA) where: Base-Base interactions energy: -295.459 where: short stacking energy: -109.684 Base-Backbone interact. energy: 0.117 local terms energy: -118.772690 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -448.746172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.746172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.068558 (E_RNA) where: Base-Base interactions energy: -331.966 where: short stacking energy: -112.207 Base-Backbone interact. energy: 5.681 local terms energy: -123.784025 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -37.261 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -571.263847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592137 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.122 local terms energy: -173.956423 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.616 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -564.497065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160576 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.156 local terms energy: -162.848951 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.731 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.998411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226411 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.003 local terms energy: -158.978912 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -552.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.655868 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.003 local terms energy: -149.256328 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.441 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -544.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252625 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.041 local terms energy: -160.174349 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -51.529 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.625406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882379 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.000 local terms energy: -144.056156 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -488.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473366 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -122.140 Base-Backbone interact. energy: -0.767 local terms energy: -134.661991 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.395 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -514.080185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.080185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029876 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.004 local terms energy: -129.076696 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -47.102 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -408.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.499085 (E_RNA) where: Base-Base interactions energy: -291.898 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.031 local terms energy: -127.569884 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -462.940522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077194 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.701 local terms energy: -122.914850 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.724 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -566.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121845 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.035 local terms energy: -165.310198 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.568 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: 222 Temperature: 0.950000 Total energy: -562.103576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660079 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.001 local terms energy: -160.823544 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.522 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -560.240141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642753 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.004 local terms energy: -158.244324 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -548.758500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.758500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013707 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.001 local terms energy: -154.796166 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -562.774278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.774278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434529 (E_RNA) where: Base-Base interactions energy: -397.192 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.002 local terms energy: -166.240514 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -523.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155158 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.046 local terms energy: -138.040224 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -523.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.102607 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.196 local terms energy: -142.279075 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -45.948 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -471.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597627 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -119.684 Base-Backbone interact. energy: -1.193 local terms energy: -130.713280 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -454.155744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262164 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.937 local terms energy: -113.937997 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 3.106 (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: 222 Temperature: 1.350000 Total energy: -410.644757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.644757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.733044 (E_RNA) where: Base-Base interactions energy: -283.981 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.593 local terms energy: -135.158977 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -568.691989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110695 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.002 local terms energy: -166.746905 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -564.428407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401199 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -158.471 Base-Backbone interact. energy: 0.811 local terms energy: -162.900215 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.478 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -559.028167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269419 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.002 local terms energy: -155.875329 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.740 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -556.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332000 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.246 local terms energy: -156.381660 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -51.086 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: 223 Temperature: 1.100000 Total energy: -543.007920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708067 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.167 local terms energy: -152.318472 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -531.997788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.997788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173460 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.005 local terms energy: -144.472434 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460723 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.215 local terms energy: -135.344293 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -473.227937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499870 (E_RNA) where: Base-Base interactions energy: -346.604 where: short stacking energy: -121.171 Base-Backbone interact. energy: -0.364 local terms energy: -127.531373 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -438.657481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.657481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176841 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -117.743 Base-Backbone interact. energy: 1.059 local terms energy: -122.387594 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 7.519 (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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -372.056803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.056803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555254 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.199 local terms energy: -110.570551 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -568.873565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151551 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.042 local terms energy: -163.649621 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -567.271440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381901 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.005 local terms energy: -157.333629 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.066 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -555.786563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290365 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.006 local terms energy: -157.656095 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -549.831102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055176 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.653531 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -543.703984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.489982 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.015 local terms energy: -153.082264 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.488 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: 224 Temperature: 1.150000 Total energy: -528.271347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416332 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.192284 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -478.079038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132115 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -119.427 Base-Backbone interact. energy: 0.195 local terms energy: -134.198930 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.355 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -503.717609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904083 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.003 local terms energy: -125.895781 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -446.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.533763 (E_RNA) where: Base-Base interactions energy: -330.540 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.903 local terms energy: -118.091369 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.744 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -429.758686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.758686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.084299 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.131 local terms energy: -119.673750 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -573.509580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749516 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.001 local terms energy: -166.667470 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -551.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280740 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.003 local terms energy: -150.814867 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -45.838 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -559.173025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423341 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.002 local terms energy: -154.101167 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.819 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -549.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.098244 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.305 local terms energy: -163.466644 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.466 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -541.042239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009889 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.246 local terms energy: -154.254414 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -538.465885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.465885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923434 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.001 local terms energy: -151.795782 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -489.223523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.223523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276376 (E_RNA) where: Base-Base interactions energy: -351.699 where: short stacking energy: -121.220 Base-Backbone interact. energy: 1.529 local terms energy: -140.106551 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -38.475 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -519.537677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.269496 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.006 local terms energy: -136.253085 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -433.920257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.920257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.307015 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -117.075 Base-Backbone interact. energy: -1.024 local terms energy: -116.514258 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 4.387 (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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -433.873902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.873902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.560624 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -116.313 Base-Backbone interact. energy: 0.502 local terms energy: -128.471645 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -568.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460028 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.000 local terms energy: -160.152261 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -560.653740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825783 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.001 local terms energy: -161.349928 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.476 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -562.636210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805654 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.004 local terms energy: -156.147312 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -551.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312967 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.001 local terms energy: -158.416492 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -547.682592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.202947 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.584047 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -533.231495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831713 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.292 local terms energy: -140.870318 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -509.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.516706 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.019 local terms energy: -130.245480 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -469.121238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.121238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.872239 (E_RNA) where: Base-Base interactions energy: -345.554 where: short stacking energy: -120.933 Base-Backbone interact. energy: 1.371 local terms energy: -125.689351 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.618 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -440.917464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.200926 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -117.311 Base-Backbone interact. energy: 0.408 local terms energy: -118.114314 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -416.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.317462 (E_RNA) where: Base-Base interactions energy: -317.279 where: short stacking energy: -107.176 Base-Backbone interact. energy: 0.252 local terms energy: -103.289656 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -567.273834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740635 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.019 local terms energy: -169.412680 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.127 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -572.633898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805102 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.575 local terms energy: -165.168802 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -51.279 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -553.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612099 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.003 local terms energy: -153.171905 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -556.072121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367761 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.000 local terms energy: -161.049614 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -556.804803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060046 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.001 local terms energy: -160.831073 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.016 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -534.804366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370244 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.008 local terms energy: -143.930265 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -523.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578118 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.137 local terms energy: -141.832081 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -464.608813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.608813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.878466 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -129.495 Base-Backbone interact. energy: 1.134 local terms energy: -111.583491 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -472.755727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873638 (E_RNA) where: Base-Base interactions energy: -342.389 where: short stacking energy: -119.900 Base-Backbone interact. energy: 0.682 local terms energy: -132.166923 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -407.933635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.933635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.011091 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.138 local terms energy: -127.014542 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 15.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -569.697305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.697305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014056 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.106223 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.568 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -567.659319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371249 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.122 local terms energy: -162.133114 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -558.482145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726744 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.855892 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -552.692845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205602 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.006 local terms energy: -160.832620 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -547.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837843 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.002 local terms energy: -163.647968 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -530.718623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006204 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.044 local terms energy: -144.283966 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -45.285 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -513.469974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455994 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.430 local terms energy: -134.696016 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -479.795451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.795451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257940 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -126.968 Base-Backbone interact. energy: 0.766 local terms energy: -136.934030 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -468.606689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.068221 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.628 local terms energy: -133.187390 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 2.462 (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: 228 Temperature: 1.350000 Total energy: -405.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.977315 (E_RNA) where: Base-Base interactions energy: -289.135 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.005 local terms energy: -120.837880 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -567.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276449 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.006 local terms energy: -166.384507 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -559.113991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011958 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.002 local terms energy: -170.712845 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -50.988 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -563.890051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078819 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.002 local terms energy: -163.297436 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -547.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192535 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.216 local terms energy: -156.770081 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -537.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.112137 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.011 local terms energy: -155.077958 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -525.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715089 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.660 local terms energy: -134.605561 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -524.969835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270925 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.002 local terms energy: -144.351654 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.375 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -446.878288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608799 (E_RNA) where: Base-Base interactions energy: -320.899 where: short stacking energy: -117.475 Base-Backbone interact. energy: 0.226 local terms energy: -129.935912 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -465.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.804216 (E_RNA) where: Base-Base interactions energy: -348.988 where: short stacking energy: -121.306 Base-Backbone interact. energy: 1.252 local terms energy: -119.068933 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -412.079824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.079824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.064768 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.062 local terms energy: -109.731684 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -569.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226776 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.000 local terms energy: -159.044778 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -563.869850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285280 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.514166 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -558.422197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028984 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.052 local terms energy: -162.560541 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -52.043 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -550.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476497 (E_RNA) where: Base-Base interactions energy: -392.355 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.001 local terms energy: -158.119917 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.655 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -538.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845314 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.001 local terms energy: -150.155610 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.541 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: 230 Temperature: 1.150000 Total energy: -509.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080643 (E_RNA) where: Base-Base interactions energy: -363.835 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.017 local terms energy: -147.228226 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -521.433966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.433966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919286 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.002 local terms energy: -138.304107 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -470.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.089476 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.064 local terms energy: -140.395060 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -447.847063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.847063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209170 (E_RNA) where: Base-Base interactions energy: -341.679 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.391 local terms energy: -113.139129 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -37.244 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -473.262713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.401118 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.057 local terms energy: -135.165770 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -574.851408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078741 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.174 local terms energy: -166.552778 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.576 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -569.946956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148343 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.156 local terms energy: -171.209182 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -558.842888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325418 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.005 local terms energy: -154.673812 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -551.930692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446390 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.122 local terms energy: -151.192592 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -52.017 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -547.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320143 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -148.724 Base-Backbone interact. energy: -0.004 local terms energy: -153.082067 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -543.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111449 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.042 local terms energy: -152.062296 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -516.804042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.804042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.546818 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.157 local terms energy: -136.153995 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -476.886870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297150 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -127.598 Base-Backbone interact. energy: 4.080 local terms energy: -133.254416 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -463.509966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430558 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.726 local terms energy: -123.798295 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -524.554942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887204 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.002 local terms energy: -151.756619 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -567.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787564 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.001 local terms energy: -158.198209 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -570.759009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970050 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.002 local terms energy: -166.022185 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.072 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -557.243620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.426843 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.766067 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.395 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: 232 Temperature: 1.050000 Total energy: -558.120407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748406 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.752197 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -543.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938681 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.042 local terms energy: -151.432875 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -534.559701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739581 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.290 local terms energy: -149.271067 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -49.757 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -528.058031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.429318 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.002 local terms energy: -153.586999 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -46.325 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -477.733477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.843482 (E_RNA) where: Base-Base interactions energy: -351.070 where: short stacking energy: -119.380 Base-Backbone interact. energy: 1.004 local terms energy: -128.777065 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -525.821237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.096868 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.741 local terms energy: -150.564531 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -46.367 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -457.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.561338 (E_RNA) where: Base-Base interactions energy: -323.789 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.134 local terms energy: -134.638870 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -571.415013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726136 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.001 local terms energy: -163.401367 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -566.201893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454693 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.070009 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -551.767614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995492 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.000 local terms energy: -156.237994 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.109 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -552.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865523 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.643214 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -547.158769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239639 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.701795 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.796 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -531.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330676 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.002 local terms energy: -140.194282 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -516.389334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942151 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.003 local terms energy: -140.851423 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.961 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: 233 Temperature: 1.250000 Total energy: -539.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080941 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.024 local terms energy: -148.569993 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.364 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -441.353364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.353364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.307073 (E_RNA) where: Base-Base interactions energy: -312.537 where: short stacking energy: -113.720 Base-Backbone interact. energy: -1.132 local terms energy: -129.638417 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.724 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -437.649803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.979772 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.308 local terms energy: -118.517994 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -573.721367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931919 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.001 local terms energy: -165.462705 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -554.267408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.420592 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.004 local terms energy: -157.366094 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -556.743005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044402 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.554262 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.766 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -563.493108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772993 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.007 local terms energy: -161.253641 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -543.881334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108161 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.001 local terms energy: -158.340405 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -534.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987027 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.288 local terms energy: -150.378470 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -529.633285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953276 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.027 local terms energy: -141.679098 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.055 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -524.679191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.679191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349290 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.003 local terms energy: -143.942435 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -456.280665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.280665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.805394 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -120.353 Base-Backbone interact. energy: 0.695 local terms energy: -123.934456 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -34.628 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -451.109987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.109987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.867968 (E_RNA) where: Base-Base interactions energy: -337.913 where: short stacking energy: -123.106 Base-Backbone interact. energy: 0.630 local terms energy: -118.075622 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -574.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123942 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.041 local terms energy: -161.570556 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.946 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: 235 Temperature: 0.950000 Total energy: -564.451580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786848 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.025726 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.481 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -557.766263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107856 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -157.795820 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.547 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -550.982791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293792 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.026 local terms energy: -152.464476 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -533.379745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605234 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.157 local terms energy: -148.432701 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -524.173488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570965 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.001 local terms energy: -144.883264 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.192 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -538.053443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338697 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.018 local terms energy: -155.980893 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -453.968744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.968744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.949245 (E_RNA) where: Base-Base interactions energy: -329.885 where: short stacking energy: -118.822 Base-Backbone interact. energy: 1.417 local terms energy: -128.481316 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -513.130450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.283498 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.001 local terms energy: -142.277919 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -460.027813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.027813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.644717 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.163 local terms energy: -114.221478 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -572.425374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741510 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.006 local terms energy: -163.887800 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -561.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489243 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.001 local terms energy: -154.227325 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.070 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -555.453579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109370 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.000 local terms energy: -159.556788 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.488 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -554.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621668 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.015 local terms energy: -155.140421 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.695 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -546.120321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.365470 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.001 local terms energy: -146.520976 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.803 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -534.978635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.978635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447193 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.001 local terms energy: -142.253559 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.469 (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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -528.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468188 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.034 local terms energy: -152.020228 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -432.756643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.756643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743049 (E_RNA) where: Base-Base interactions energy: -314.262 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.342 local terms energy: -121.138852 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -515.730630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191049 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.000 local terms energy: -138.279290 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -45.518 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -452.751621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.751621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.212111 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.092 local terms energy: -125.557558 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -561.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559193 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.435884 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -574.971303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194833 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -162.843931 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -52.465 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -549.422427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046671 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.490737 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.273 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -557.401503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602641 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.166 local terms energy: -145.294723 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -542.876042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342051 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.686219 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -533.640578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.100898 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -144.908 Base-Backbone interact. energy: 0.461 local terms energy: -149.834594 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -535.382966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.382966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.000986 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.003 local terms energy: -152.129004 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -522.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165354 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.290 local terms energy: -140.837634 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -437.145200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.145200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769623 (E_RNA) where: Base-Base interactions energy: -315.922 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.064 local terms energy: -122.784060 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -453.465649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.562159 (E_RNA) where: Base-Base interactions energy: -331.673 where: short stacking energy: -111.263 Base-Backbone interact. energy: 2.171 local terms energy: -125.059850 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -571.754742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886906 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.000 local terms energy: -169.034640 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -553.514686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672138 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.912730 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.263 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -560.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805723 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.003 local terms energy: -162.659947 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.881805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993020 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.236763 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -539.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178587 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.717649 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -538.944018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.082288 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.576 local terms energy: -147.804732 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -523.675673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627602 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.001 local terms energy: -135.211575 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.952 (S_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: 238 Temperature: 1.250000 Total energy: -521.308311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.658763 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.014 local terms energy: -139.640039 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -457.332372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.599144 (E_RNA) where: Base-Base interactions energy: -330.075 where: short stacking energy: -119.936 Base-Backbone interact. energy: 1.953 local terms energy: -133.253799 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -443.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113221 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -114.311 Base-Backbone interact. energy: 4.977 local terms energy: -109.998827 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -34.065 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -569.698145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821796 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.893316 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -570.117048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340158 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.000 local terms energy: -170.485423 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -548.998953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117838 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.176 local terms energy: -155.289069 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -549.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597278 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.132 local terms energy: -155.772491 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -545.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860534 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.014 local terms energy: -160.219711 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -538.570065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.570065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.857076 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.589962 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -539.108083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.500263 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.556033 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.392 (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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -519.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288468 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.001 local terms energy: -144.024106 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -465.116977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919578 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -121.157 Base-Backbone interact. energy: 5.837 local terms energy: -123.496458 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -442.541199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438590 (E_RNA) where: Base-Base interactions energy: -327.757 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.459 local terms energy: -120.222157 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -569.664001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.664001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868315 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.002 local terms energy: -160.322036 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -566.952329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401714 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.003 local terms energy: -165.252380 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.683 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -557.926141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131065 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.390518 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -551.985434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099482 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.005 local terms energy: -169.028379 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -546.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096708 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.432285 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.184 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -550.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383412 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.003 local terms energy: -149.567087 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -524.006682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360050 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.002 local terms energy: -145.641487 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.071 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -521.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.626252 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.002 local terms energy: -143.498407 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.897 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -446.653282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.653282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.046897 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.387 local terms energy: -120.343339 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -410.999261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.999261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.674997 (E_RNA) where: Base-Base interactions energy: -300.440 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.136 local terms energy: -115.098610 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -573.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873284 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.413 local terms energy: -174.350419 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -565.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750366 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.208365 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.172521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.172521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450679 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.004 local terms energy: -154.807776 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -557.233216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282716 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.006 local terms energy: -161.452046 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -545.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207483 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.005 local terms energy: -157.657167 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.725 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: 241 Temperature: 1.150000 Total energy: -533.534023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.534023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.429994 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -150.353 Base-Backbone interact. energy: 0.557 local terms energy: -138.471257 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -529.513562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.513562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947318 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.001 local terms energy: -152.393224 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.021 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -530.850727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450814 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.161 local terms energy: -141.258030 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -451.730640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.064326 (E_RNA) where: Base-Base interactions energy: -326.415 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.124 local terms energy: -126.984147 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -385.619162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.619162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.481058 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -88.126 Base-Backbone interact. energy: 1.369 local terms energy: -109.857173 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -570.003377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359417 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -162.357170 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -573.379570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624185 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.245 local terms energy: -167.353959 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -50.342 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: 242 Temperature: 1.000000 Total energy: -561.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871231 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.001 local terms energy: -165.057425 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.537 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -554.021158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672604 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.004 local terms energy: -155.012303 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.420 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -540.315022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387393 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.005 local terms energy: -149.366907 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -541.279176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.279176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562962 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.000 local terms energy: -154.356624 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -528.398626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887311 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.007 local terms energy: -146.362933 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -538.202247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371230 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.002 local terms energy: -145.601149 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -423.967500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.967500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611031 (E_RNA) where: Base-Base interactions energy: -300.518 where: short stacking energy: -106.250 Base-Backbone interact. energy: 2.992 local terms energy: -129.084872 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -34.238 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -361.519204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779453 (E_RNA) where: Base-Base interactions energy: -272.966 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.765 local terms energy: -98.047622 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 10.260 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -563.946681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401894 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.238 local terms energy: -162.485279 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -571.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781666 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.041 local terms energy: -165.718357 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.945 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -553.907241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186474 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.009 local terms energy: -144.975375 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -550.708689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331740 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.015 local terms energy: -147.857398 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -552.985588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.985588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635568 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.901439 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -535.326074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.824585 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.004 local terms energy: -151.253129 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -51.818 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -534.125917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349482 (E_RNA) where: Base-Base interactions energy: -390.739 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.090 local terms energy: -143.520219 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -519.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368769 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.588 local terms energy: -141.045244 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -436.414550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.025198 (E_RNA) where: Base-Base interactions energy: -321.689 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.608 local terms energy: -118.728147 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 4.611 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -366.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.184722 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -98.361 Base-Backbone interact. energy: -1.242 local terms energy: -107.207871 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -568.327871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548485 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.003 local terms energy: -161.525109 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.221 (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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -570.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722009 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.001 local terms energy: -164.295667 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -548.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304221 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.003 local terms energy: -155.722250 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -549.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171728 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.221026 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.714 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -534.029500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676470 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.003 local terms energy: -141.269037 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -545.404907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836220 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.000 local terms energy: -155.048188 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -548.054856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544643 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.122 local terms energy: -161.222701 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -48.874 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: 244 Temperature: 1.250000 Total energy: -515.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.073565 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.012 local terms energy: -139.037634 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -428.672842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.672842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602293 (E_RNA) where: Base-Base interactions energy: -303.587 where: short stacking energy: -110.910 Base-Backbone interact. energy: 0.147 local terms energy: -130.201891 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -367.550224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.576395 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.608 local terms energy: -104.454281 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -568.003939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302186 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.167454 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -560.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212660 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.168 local terms energy: -163.944900 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -556.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408630 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.002 local terms energy: -164.645099 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.397 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -542.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179817 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.002 local terms energy: -145.491804 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -543.942311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276996 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.132 local terms energy: -145.467167 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -50.348 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -552.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404295 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.044 local terms energy: -158.121138 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -551.185809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049312 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.001 local terms energy: -153.695433 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -521.496410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.152759 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.000 local terms energy: -144.794097 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.588 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -414.252556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.252556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.246852 (E_RNA) where: Base-Base interactions energy: -305.537 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.335 local terms energy: -110.375022 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -377.167757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.658318 (E_RNA) where: Base-Base interactions energy: -283.935 where: short stacking energy: -101.538 Base-Backbone interact. energy: -1.025 local terms energy: -107.698367 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 15.491 (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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -573.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278361 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.000 local terms energy: -167.629761 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.138161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578476 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.004 local terms energy: -163.860779 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -546.108226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.722271 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.152 local terms energy: -154.844906 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.549 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -554.990545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334263 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.002 local terms energy: -160.276875 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.575 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: 246 Temperature: 1.100000 Total energy: -553.607842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989466 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.000 local terms energy: -149.505046 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.160 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -539.674474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086778 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -153.328 Base-Backbone interact. energy: 0.077 local terms energy: -143.759089 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.423563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945616 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.169 local terms energy: -142.237081 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.923 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -527.533981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.552539 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.027 local terms energy: -152.365114 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -450.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807486 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -122.446 Base-Backbone interact. energy: 0.560 local terms energy: -120.817407 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -373.119192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.119192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.141089 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.474 local terms energy: -111.465523 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -562.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580998 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.000 local terms energy: -160.366078 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -550.454269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861951 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.139 local terms energy: -161.562132 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -561.817168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332600 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.007 local terms energy: -167.135226 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -552.848827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084438 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.339 local terms energy: -152.771477 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.495 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -547.116377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440763 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.001 local terms energy: -153.082830 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -541.533938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828860 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.427 local terms energy: -152.642388 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -519.988224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.988224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306824 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.032 local terms energy: -140.566109 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -466.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863339 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -122.815 Base-Backbone interact. energy: 0.132 local terms energy: -117.258545 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -520.609468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978722 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.129 local terms energy: -150.386678 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -350.812536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.812536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887681 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -98.551 Base-Backbone interact. energy: -0.261 local terms energy: -103.717981 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 11.075 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -565.306154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709152 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.247 local terms energy: -158.142121 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -560.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673553 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.003 local terms energy: -157.763047 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -560.593898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002211 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.001 local terms energy: -162.558390 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -555.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428383 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.000 local terms energy: -161.648674 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -552.554714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345633 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.000 local terms energy: -152.718251 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -544.844144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098221 (E_RNA) where: Base-Base interactions energy: -390.720 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.005 local terms energy: -154.373247 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -526.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721431 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.048 local terms energy: -148.108144 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -463.883969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364704 (E_RNA) where: Base-Base interactions energy: -346.653 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.649 local terms energy: -120.595284 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -530.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902819 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.001 local terms energy: -141.373183 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -366.762734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.447332 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -94.024 Base-Backbone interact. energy: 0.261 local terms energy: -107.840763 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050421 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.004 local terms energy: -171.451138 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -561.497962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090356 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.269 local terms energy: -159.468431 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -53.048 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -554.186720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675216 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.000 local terms energy: -156.858586 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -46.506 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: 249 Temperature: 1.050000 Total energy: -552.593444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884235 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.212218 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -551.456473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762991 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.041 local terms energy: -161.110231 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.092 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -545.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108852 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.215 local terms energy: -153.793164 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.547 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -534.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758204 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.005 local terms energy: -148.192888 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -533.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080088 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.003 local terms energy: -144.722173 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -450.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289158 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -118.779 Base-Backbone interact. energy: 1.100 local terms energy: -121.837618 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -432.585757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.585757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.676079 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -108.043 Base-Backbone interact. energy: 1.823 local terms energy: -124.240836 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 2.090 (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: 250 Temperature: 0.900000 Total energy: -574.121040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535094 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.002 local terms energy: -164.900616 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -568.972402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092308 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.169 local terms energy: -166.193771 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -559.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.627564 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.000 local terms energy: -159.564848 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -545.351379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606341 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.004 local terms energy: -146.359078 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.945 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -544.931947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049917 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.000 local terms energy: -152.761542 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -538.490117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.490117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313465 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.001 local terms energy: -149.686201 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -533.117034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256195 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.520755 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.734 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -522.375083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.375083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794295 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.006 local terms energy: -144.366024 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -474.614176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278867 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -125.404 Base-Backbone interact. energy: 0.975 local terms energy: -123.053477 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -440.518099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.518099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.060369 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.008 local terms energy: -125.255871 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 5.542 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -577.400983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632466 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.019 local terms energy: -171.716663 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -51.081 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -567.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533925 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.001 local terms energy: -161.274347 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -554.528328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024590 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.002 local terms energy: -155.700109 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.510 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -548.534601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879272 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.011 local terms energy: -148.112991 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -544.849215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379285 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.146 local terms energy: -146.977469 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -543.114319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560363 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.001 local terms energy: -149.652304 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -528.920220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.129727 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.001 local terms energy: -144.191228 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -521.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245907 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.007 local terms energy: -131.246810 where: bonds (distance) C4'-P energy: -7.610 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -454.287048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.287048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.799102 (E_RNA) where: Base-Base interactions energy: -342.352 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.536 local terms energy: -113.911441 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -448.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261885 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.111 local terms energy: -127.226341 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -576.626930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007441 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.002 local terms energy: -170.141587 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.523 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -555.971209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.971209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634971 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.007 local terms energy: -164.821455 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -558.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695241 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.005 local terms energy: -162.528508 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.439 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: 252 Temperature: 1.050000 Total energy: -553.610938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780191 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.001 local terms energy: -154.921608 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -554.976674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511678 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.004 local terms energy: -153.691675 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.664 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -531.799962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519380 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.149 local terms energy: -144.271555 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.346 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -535.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179476 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.004 local terms energy: -157.305162 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -514.451200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.062095 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.001 local terms energy: -138.657079 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -49.308 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -451.560637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.208635 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -119.422 Base-Backbone interact. energy: 0.230 local terms energy: -106.097130 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -436.378423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459964 (E_RNA) where: Base-Base interactions energy: -328.881 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.106 local terms energy: -110.402053 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -568.969194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061605 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.049 local terms energy: -157.428936 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.389 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -559.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896054 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -151.134 Base-Backbone interact. energy: 4.590 local terms energy: -165.202622 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -560.302666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662614 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.014 local terms energy: -158.574781 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.221 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -538.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.690930 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.002 local terms energy: -155.403651 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -552.264663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470939 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.248 local terms energy: -155.374184 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -558.467499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924676 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.002 local terms energy: -162.964752 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -520.396062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.396062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801481 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.016 local terms energy: -140.132305 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -503.930133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.930133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801818 (E_RNA) where: Base-Base interactions energy: -365.408 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.014 local terms energy: -139.379806 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -442.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.766320 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.235 local terms energy: -125.616084 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -453.264508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055553 (E_RNA) where: Base-Base interactions energy: -331.700 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.555 local terms energy: -123.800004 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -567.718979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982457 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.002 local terms energy: -166.106766 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.833 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -567.604719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784510 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.000 local terms energy: -163.766011 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -554.244391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727161 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -153.187 Base-Backbone interact. energy: 1.631 local terms energy: -157.102426 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -552.431520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771379 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.235102 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -544.977013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419235 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.006 local terms energy: -160.229435 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -538.661971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253182 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.003 local terms energy: -153.020928 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.805 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -527.845500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248647 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.001 local terms energy: -139.011204 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -537.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078774 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.041 local terms energy: -156.058625 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -434.738573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.738573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.014347 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -121.422 Base-Backbone interact. energy: 0.085 local terms energy: -100.598512 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -35.765 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -446.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.435388 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -105.157 Base-Backbone interact. energy: 2.501 local terms energy: -135.019695 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -575.608539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137337 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.350 local terms energy: -167.660940 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.475 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -565.943478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185551 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.001 local terms energy: -152.156790 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.450 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: 255 Temperature: 1.000000 Total energy: -546.754324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967525 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.588 local terms energy: -151.674223 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -47.600 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: 255 Temperature: 1.050000 Total energy: -558.588186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695495 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.009 local terms energy: -155.931854 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.916 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -550.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923681 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.003 local terms energy: -154.349500 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -520.316714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.733962 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.015 local terms energy: -145.818130 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 1.417 (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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -527.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.210116 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.600 local terms energy: -148.038971 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -516.947671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329204 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.004 local terms energy: -139.833318 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -456.816877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.816877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279755 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -117.872 Base-Backbone interact. energy: 2.059 local terms energy: -130.937832 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -467.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.792021 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -121.332 Base-Backbone interact. energy: 1.020 local terms energy: -131.465697 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -576.105906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319493 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.000 local terms energy: -166.494859 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -559.386005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726108 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.001 local terms energy: -155.857709 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.678 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -560.779915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311796 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.070 local terms energy: -167.484057 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -549.214242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407243 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.001 local terms energy: -149.096502 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.308 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -545.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270677 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.213 local terms energy: -146.263796 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -526.001256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837766 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.000 local terms energy: -150.182904 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -517.531371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124883 (E_RNA) where: Base-Base interactions energy: -380.589 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.036 local terms energy: -137.499479 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -48.161 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -524.535076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217179 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.157 local terms energy: -150.086554 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.459 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -456.614104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.614104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.017710 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -119.144 Base-Backbone interact. energy: -1.654 local terms energy: -131.820904 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -450.099316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.099316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052276 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -114.360 Base-Backbone interact. energy: 0.935 local terms energy: -128.125693 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -568.462380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940525 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.041 local terms energy: -168.922289 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -566.705627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968003 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.414880 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -565.496104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788334 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.002 local terms energy: -170.475808 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -53.391 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: 257 Temperature: 1.050000 Total energy: -560.386858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579164 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.000 local terms energy: -164.275301 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -538.516778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520380 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.018 local terms energy: -148.282979 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -522.384127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.839007 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.006 local terms energy: -140.878262 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.255 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -525.566831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561146 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.004 local terms energy: -146.132897 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -46.604 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -534.179797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741658 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.401 local terms energy: -143.951009 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -461.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596599 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.252 local terms energy: -116.308931 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -469.406213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.146993 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -120.606 Base-Backbone interact. energy: 2.025 local terms energy: -122.648141 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -35.788 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -567.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415597 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.279 local terms energy: -160.319945 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -568.834920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986347 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.196 local terms energy: -156.074425 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -558.526694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932388 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.000 local terms energy: -154.048314 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -551.911182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228360 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.007 local terms energy: -148.992171 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.954 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -540.969656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270536 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.102 local terms energy: -149.405050 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -50.177 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -520.155390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797466 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.057 local terms energy: -137.178330 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -521.208643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063046 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.002 local terms energy: -151.225903 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.592478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779757 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.003 local terms energy: -135.832361 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -47.842 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -476.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053031 (E_RNA) where: Base-Base interactions energy: -340.250 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.929 local terms energy: -139.873627 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -456.702308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.702308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.816247 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -113.734 Base-Backbone interact. energy: 1.582 local terms energy: -130.736777 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -565.661187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033289 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.056 local terms energy: -159.535575 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -571.001419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129843 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.003 local terms energy: -162.228544 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -556.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166275 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.011 local terms energy: -171.157551 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.959 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -552.745782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316468 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.631 local terms energy: -155.478181 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -541.564356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.564356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.151331 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.003 local terms energy: -155.512871 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -540.881900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.881900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568625 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.160 local terms energy: -142.904104 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -515.466966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031859 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.266 local terms energy: -149.413431 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -507.576720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971598 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.166 local terms energy: -132.429546 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -460.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431511 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -124.853 Base-Backbone interact. energy: 1.171 local terms energy: -123.554116 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -460.070223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.070223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901894 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -127.389 Base-Backbone interact. energy: 7.814 local terms energy: -129.804304 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -37.078 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -565.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562446 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.313 local terms energy: -156.051425 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.900 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -563.310851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.310851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740712 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.149500 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -560.027653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427335 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.041 local terms energy: -161.834953 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571883 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.006 local terms energy: -142.857754 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -551.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944562 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.567582 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -538.438018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431437 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.013 local terms energy: -152.047355 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -515.716296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992020 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.031 local terms energy: -139.594389 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -504.033199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607514 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.021 local terms energy: -132.665302 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -446.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.970611 (E_RNA) where: Base-Base interactions energy: -317.774 where: short stacking energy: -114.110 Base-Backbone interact. energy: 4.162 local terms energy: -137.358292 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 4.529 (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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -431.994592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.994592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.017661 (E_RNA) where: Base-Base interactions energy: -329.600 where: short stacking energy: -120.993 Base-Backbone interact. energy: 1.442 local terms energy: -106.859810 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -570.699099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870822 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.644681 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -555.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.427774 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.773231 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -556.172391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400023 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.072163 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.258 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.233743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470753 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.053 local terms energy: -155.934538 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -543.960457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389659 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.001 local terms energy: -161.572914 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -535.925591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074233 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.012 local terms energy: -141.070451 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -47.203 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -545.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911130 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.055 local terms energy: -152.110998 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -509.847185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640955 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.043 local terms energy: -135.796926 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.046 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: 261 Temperature: 1.300000 Total energy: -449.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931268 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -117.207 Base-Backbone interact. energy: 1.759 local terms energy: -128.654092 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -447.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.834860 (E_RNA) where: Base-Base interactions energy: -333.079 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.245 local terms energy: -116.510937 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -40.074 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -571.168046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342503 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.001 local terms energy: -164.384980 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.271 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -566.511744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951483 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -156.993777 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -556.660382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739934 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.003 local terms energy: -151.893976 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -552.827844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.221402 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.004 local terms energy: -157.109491 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -540.563120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.563120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844416 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.006 local terms energy: -146.175919 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.876 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: 262 Temperature: 1.150000 Total energy: -523.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704739 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.047 local terms energy: -142.027334 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -531.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390397 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.008 local terms energy: -145.696651 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -514.005868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344172 (E_RNA) where: Base-Base interactions energy: -376.359 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.002 local terms energy: -137.982752 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -463.727045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.707148 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -123.145 Base-Backbone interact. energy: 1.234 local terms energy: -122.454732 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -421.296331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.296331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369385 (E_RNA) where: Base-Base interactions energy: -308.870 where: short stacking energy: -111.914 Base-Backbone interact. energy: 0.226 local terms energy: -113.724560 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -563.237847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439767 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.158034 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.447 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -559.595255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975429 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.001 local terms energy: -160.555853 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -554.145294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255301 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.000 local terms energy: -143.428917 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.519 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -548.316128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737520 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.005 local terms energy: -151.174161 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.891 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -548.665857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090485 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.052 local terms energy: -158.802153 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -543.842107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031254 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.029 local terms energy: -145.924256 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -513.005160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.005160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617557 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.062 local terms energy: -131.200451 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.668 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -520.089967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383805 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.001 local terms energy: -139.908487 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -472.547964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.028815 (E_RNA) where: Base-Base interactions energy: -345.088 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.737 local terms energy: -129.203695 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -406.485976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.930375 (E_RNA) where: Base-Base interactions energy: -301.698 where: short stacking energy: -103.927 Base-Backbone interact. energy: 0.368 local terms energy: -115.089331 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -568.824168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206252 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.043 local terms energy: -168.337163 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -565.030636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230223 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.041 local terms energy: -165.420956 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -545.274508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037268 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.013 local terms energy: -156.245497 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -51.133 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -557.502244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846880 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.041 local terms energy: -154.044061 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.998 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -544.009838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706276 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.001 local terms energy: -154.381984 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.402 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -533.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942402 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.009 local terms energy: -155.769327 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -537.784847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.784847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018415 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -153.450 Base-Backbone interact. energy: 0.986 local terms energy: -148.922723 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -513.423474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910974 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.134 local terms energy: -136.043556 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -449.648777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.537895 (E_RNA) where: Base-Base interactions energy: -328.242 where: short stacking energy: -115.511 Base-Backbone interact. energy: -1.059 local terms energy: -123.237350 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.889 (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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -448.959542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.959542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.711107 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -125.331 Base-Backbone interact. energy: 0.697 local terms energy: -124.116168 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -564.583482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832581 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.003 local terms energy: -161.875285 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -563.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433592 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -153.371 Base-Backbone interact. energy: 1.132 local terms energy: -162.110992 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.514 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: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -560.107470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405230 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.004 local terms energy: -158.597143 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -540.648157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.648157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975102 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.001 local terms energy: -153.716724 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -533.946927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204156 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.004 local terms energy: -156.407802 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -532.476624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872286 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.023 local terms energy: -148.279375 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -525.797927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326260 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.007 local terms energy: -137.885165 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.478 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -509.810407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062257 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -139.996 Base-Backbone interact. energy: 1.429 local terms energy: -138.017878 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -472.857726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.857726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.200342 (E_RNA) where: Base-Base interactions energy: -342.331 where: short stacking energy: -120.168 Base-Backbone interact. energy: 0.919 local terms energy: -131.788590 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -458.638388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.638388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.905637 (E_RNA) where: Base-Base interactions energy: -335.806 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.976 local terms energy: -123.123471 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -574.967904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161639 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.002 local terms energy: -158.808111 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -572.759529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908119 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.003 local terms energy: -160.776427 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.149 (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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -558.535062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887506 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.007 local terms energy: -161.638331 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.659 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -554.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528797 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.007 local terms energy: -158.909586 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.479 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -539.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333284 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.024 local terms energy: -148.683375 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.177 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -548.855445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326916 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.280 local terms energy: -155.278329 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -545.645021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826824 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.486 local terms energy: -153.867371 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915200 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.052 local terms energy: -134.381333 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -457.746326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732316 (E_RNA) where: Base-Base interactions energy: -336.773 where: short stacking energy: -120.389 Base-Backbone interact. energy: 0.452 local terms energy: -123.411239 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -466.083934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.627950 (E_RNA) where: Base-Base interactions energy: -343.454 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.038 local terms energy: -127.136210 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -574.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378793 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.046 local terms energy: -158.887720 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -571.726664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018769 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.001 local terms energy: -157.811027 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -555.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992101 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.917765 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -549.119666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065215 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.244 local terms energy: -162.457063 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -537.749782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.108164 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.035 local terms energy: -152.503577 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -536.638459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.638459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632654 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.006 local terms energy: -147.366349 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.017 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -535.380868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080688 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.247 local terms energy: -155.170482 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.079 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -507.834236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.834236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360645 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.523 local terms energy: -143.010255 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -467.603094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.583718 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.096 local terms energy: -129.908942 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -442.585080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.585080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.822050 (E_RNA) where: Base-Base interactions energy: -308.387 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.652 local terms energy: -136.783099 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -564.516889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587496 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.011 local terms energy: -160.775103 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -563.158585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378574 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.001 local terms energy: -162.772055 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -563.482215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798100 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.981346 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.222 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -557.917033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811563 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.004 local terms energy: -163.458398 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -542.104279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385237 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.014 local terms energy: -153.289336 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -543.017788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409425 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -146.626215 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -49.120 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -536.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796364 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -150.630 Base-Backbone interact. energy: 1.152 local terms energy: -145.352690 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -505.748681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249534 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.668 local terms energy: -133.866992 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.062 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -456.974861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.974861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.465303 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -119.764 Base-Backbone interact. energy: 2.055 local terms energy: -126.675578 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 4.490 (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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -457.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.783012 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.969 local terms energy: -108.158407 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -559.653349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.060247 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.001 local terms energy: -156.494250 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -50.971 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -560.371988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631433 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.163 local terms energy: -166.898429 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.051 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: 269 Temperature: 1.000000 Total energy: -556.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256282 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.041 local terms energy: -160.381014 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.763 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: 269 Temperature: 1.050000 Total energy: -560.015534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329595 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.706407 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -551.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.643119 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.001 local terms energy: -152.615346 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -544.068032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.371156 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.006 local terms energy: -145.550837 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -539.462127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275093 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.163 local terms energy: -146.595257 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -496.914564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.166959 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.169 local terms energy: -132.032872 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -42.778 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -462.093071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.093071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.748432 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.346 local terms energy: -133.559196 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.109 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -409.807808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.807808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844755 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -105.067 Base-Backbone interact. energy: 1.547 local terms energy: -109.023970 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -574.407692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760116 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.001 local terms energy: -167.157547 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.234 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -566.255326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793061 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.005 local terms energy: -160.480986 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -558.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311689 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.111322 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043034 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.415 local terms energy: -156.305815 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -545.632908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041608 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.008 local terms energy: -156.700342 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -535.145442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617243 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.005 local terms energy: -140.420604 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -492.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964328 (E_RNA) where: Base-Base interactions energy: -363.896 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.444 local terms energy: -128.624762 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -43.171 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -540.054544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.054544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475806 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.004 local terms energy: -145.191170 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -460.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.352105 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.032 local terms energy: -120.652490 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.006 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -411.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.392594 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -115.494 Base-Backbone interact. energy: 0.227 local terms energy: -100.975582 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -572.443606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586124 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.123 local terms energy: -165.640510 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.478 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -564.759223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892415 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.077278 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -557.355859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735782 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.042 local terms energy: -154.132714 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -552.458309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959117 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.000 local terms energy: -155.433074 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -543.548906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742434 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.304 local terms energy: -158.855885 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -536.181132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073323 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.611546 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -508.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170273 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.274 local terms energy: -133.242237 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -42.493 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -465.227710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.227710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028184 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -128.071 Base-Backbone interact. energy: 0.153 local terms energy: -133.530430 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -518.730479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175589 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.124 local terms energy: -142.942833 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -420.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.748550 (E_RNA) where: Base-Base interactions energy: -310.773 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.507 local terms energy: -113.468543 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -33.486 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -565.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849978 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.001 local terms energy: -159.729513 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -48.963 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -562.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.146755 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.001 local terms energy: -161.032228 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -549.267031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756747 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.004 local terms energy: -160.056530 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.490 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -549.230000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651817 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.259435 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -539.997774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321130 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.002 local terms energy: -151.952038 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -522.802286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172317 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.044 local terms energy: -145.363270 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -46.902 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -507.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698129 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.061 local terms energy: -127.964694 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -45.226 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -455.323368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.323368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738825 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -120.670 Base-Backbone interact. energy: 0.015 local terms energy: -120.498153 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -515.467119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809774 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.073 local terms energy: -152.167684 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -426.556642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.556642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.223033 (E_RNA) where: Base-Base interactions energy: -315.600 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.017 local terms energy: -115.005568 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -564.425435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.425435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000423 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.124883 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -569.775200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850618 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.000 local terms energy: -168.923113 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -559.847703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940599 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.051 local terms energy: -152.158696 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -554.951839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369130 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.370 local terms energy: -154.823657 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -546.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470819 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.005 local terms energy: -161.866191 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.640 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -543.450737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110817 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.001 local terms energy: -153.070057 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -506.412970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958197 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.187 local terms energy: -143.402953 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -44.817 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -511.822763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.822763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389898 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.007 local terms energy: -125.756467 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -443.911518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.070527 (E_RNA) where: Base-Base interactions energy: -331.100 where: short stacking energy: -123.062 Base-Backbone interact. energy: 1.276 local terms energy: -119.246067 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 5.159 (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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -433.710793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.710793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.547985 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.128 local terms energy: -123.466451 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -579.921515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075783 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.156 local terms energy: -170.058592 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.355 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -549.214955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839420 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.042 local terms energy: -150.997533 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.525 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -557.671327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123783 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.014 local terms energy: -161.240076 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -551.847558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.847558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335277 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.004 local terms energy: -153.272145 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -550.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513099 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.211 local terms energy: -151.031548 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -536.619556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.619556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938890 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.008 local terms energy: -151.344572 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.886 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: 274 Temperature: 1.200000 Total energy: -516.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786279 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.004 local terms energy: -142.560457 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -500.308838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879705 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.013 local terms energy: -118.852969 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -446.081349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.081349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.693176 (E_RNA) where: Base-Base interactions energy: -315.715 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.729 local terms energy: -132.248825 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -34.744 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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -452.829920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.829920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.305795 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.355 local terms energy: -140.551509 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 11.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -570.712182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879364 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.002 local terms energy: -164.109922 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -551.630447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.630447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801857 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.495 local terms energy: -149.124226 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.497 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -561.692731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.330362 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.004 local terms energy: -158.138108 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -554.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329864 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.189055 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -545.887914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.887914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088278 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.587059 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -513.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.630056 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.009 local terms energy: -145.072579 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.704976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056025 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.200 local terms energy: -145.351599 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -500.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922334 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.363 local terms energy: -126.045661 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -45.347 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -461.634395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.634395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.635636 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -125.578 Base-Backbone interact. energy: 7.164 local terms energy: -125.268333 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -477.009898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.009898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169170 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.091 local terms energy: -137.273995 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.942 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -581.568204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676730 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.001 local terms energy: -172.486475 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -558.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683218 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.543181 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.362 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -557.805048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.805048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352543 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.000 local terms energy: -159.697622 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -553.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524454 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.003 local terms energy: -152.942297 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -550.454669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033911 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.512783 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -518.118415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359335 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.002 local terms energy: -142.738502 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -523.144964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436659 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.001 local terms energy: -149.283428 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -512.083327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.809401 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.237 local terms energy: -136.842625 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -513.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224990 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -143.342 Base-Backbone interact. energy: 3.447 local terms energy: -134.055197 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -454.973495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.973495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.228652 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.157 local terms energy: -137.187546 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -580.690990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956407 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -165.936170 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -561.148217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765313 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.003 local terms energy: -164.772794 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.128 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: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -559.069106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431270 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.457271 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -552.028533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115904 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.125 local terms energy: -156.531606 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -549.190055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448479 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.481657 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -531.776950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050411 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.009 local terms energy: -143.479005 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -503.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889090 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.005 local terms energy: -143.933867 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -44.326 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -519.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.711353 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.005 local terms energy: -139.593046 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -47.106 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -485.426325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.426325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671075 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.038 local terms energy: -142.688389 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -43.789 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: 277 Temperature: 1.350000 Total energy: -459.855776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.855776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.033534 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.010 local terms energy: -131.842229 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -577.397143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509840 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.001 local terms energy: -168.507799 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -564.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291541 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.077 local terms energy: -156.912828 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -552.078809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332344 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.415 local terms energy: -157.937490 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -550.228146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127561 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.007 local terms energy: -160.461103 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -535.919478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372609 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.002 local terms energy: -156.202400 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -537.948593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.405164 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.002 local terms energy: -147.758984 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -523.631122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950690 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.001 local terms energy: -145.180575 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.471671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.471671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642855 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.240 local terms energy: -144.767990 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -459.474122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.474122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.350183 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -125.961 Base-Backbone interact. energy: 3.050 local terms energy: -119.036785 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 1.876 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -471.838038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491324 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.016 local terms energy: -116.173306 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -44.172 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -576.691668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880606 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.000 local terms energy: -169.963854 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -565.044533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.301572 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.007 local terms energy: -163.754797 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -544.997969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328064 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.995445 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -555.827880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387189 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.004 local terms energy: -163.274139 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -536.115019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408542 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.005 local terms energy: -141.920955 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -538.932920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040390 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.210 local terms energy: -146.590001 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -519.974376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.974376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163873 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.014 local terms energy: -140.202978 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -527.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207878 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.004 local terms energy: -143.371031 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -458.555158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.555158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015108 (E_RNA) where: Base-Base interactions energy: -334.808 where: short stacking energy: -116.236 Base-Backbone interact. energy: 2.800 local terms energy: -129.007656 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -478.989495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.989495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981334 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.002 local terms energy: -116.646884 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -566.528872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955475 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.005 local terms energy: -161.869364 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -562.851950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923554 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.002 local terms energy: -161.385918 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.216 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -552.548761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103613 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.020 local terms energy: -151.251829 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -49.780 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -551.232993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673886 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.002 local terms energy: -145.749551 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -538.600370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.017448 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.280 local terms energy: -150.144633 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.296744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458853 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.002 local terms energy: -151.435260 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -527.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.538863 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.213 local terms energy: -137.734593 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -510.181425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758844 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.244 local terms energy: -132.789807 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -490.890513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.890513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217738 (E_RNA) where: Base-Base interactions energy: -360.734 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.174 local terms energy: -130.310243 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -433.516106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.516106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.639111 (E_RNA) where: Base-Base interactions energy: -325.735 where: short stacking energy: -114.154 Base-Backbone interact. energy: -0.413 local terms energy: -113.490577 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 6.123 (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: 281 Temperature: 0.900000 Total energy: -578.603643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019006 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -172.273478 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -572.069216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314417 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.048 local terms energy: -160.916568 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.408 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -561.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454800 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.405118 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.482 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -552.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695626 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.293 local terms energy: -146.714225 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.226 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -539.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.206005 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.042 local terms energy: -151.307691 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -545.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931897 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.002 local terms energy: -151.405048 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -524.705547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671928 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.005 local terms energy: -143.156021 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -46.273 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -498.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114091 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.015 local terms energy: -126.723099 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -520.499088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644334 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.000 local terms energy: -143.477842 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -444.344459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.344459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.293706 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -126.462 Base-Backbone interact. energy: 0.478 local terms energy: -131.394838 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -566.460552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848616 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -168.222350 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.565 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -564.055342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.055342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350084 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.030 local terms energy: -166.158598 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -567.374810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973431 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.315195 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -46.987 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: 282 Temperature: 1.050000 Total energy: -552.456874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087782 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.012 local terms energy: -154.067756 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -545.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435248 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.041 local terms energy: -159.832900 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -544.188615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505288 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.001 local terms energy: -154.261153 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -511.779527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.779527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709458 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.005 local terms energy: -150.666605 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -521.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303091 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.002 local terms energy: -136.899074 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -519.853900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.853900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.440351 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.003 local terms energy: -138.880537 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.768186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.768186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632134 (E_RNA) where: Base-Base interactions energy: -340.666 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.699 local terms energy: -126.266634 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -563.202120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771257 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.048872 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -564.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321870 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.006 local terms energy: -157.594505 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.774 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: 283 Temperature: 1.000000 Total energy: -554.263052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704683 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.000 local terms energy: -155.753637 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.807 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -554.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.730164 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.001 local terms energy: -157.806501 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -545.685139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.040429 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.001 local terms energy: -151.749645 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -549.795968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931577 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.001 local terms energy: -152.217662 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -502.178929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.178929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842097 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.032 local terms energy: -130.547708 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -45.043 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -522.943714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.593081 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.002 local terms energy: -141.111226 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -513.006388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.006388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205664 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.005 local terms energy: -141.054966 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -439.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.983728 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -121.047 Base-Backbone interact. energy: 1.638 local terms energy: -118.138978 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 1.327 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -570.676703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.676703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911618 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.004 local terms energy: -163.363214 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -563.656612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865898 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.004 local terms energy: -161.180679 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -561.989369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232343 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.001 local terms energy: -165.598752 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -540.605939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938838 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.003 local terms energy: -151.060110 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -553.768318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233447 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.126 local terms energy: -161.362587 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -531.844436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146962 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.004 local terms energy: -143.701087 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.491 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -528.618323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119500 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.002 local terms energy: -137.497980 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -506.917888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569425 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.010 local terms energy: -144.003888 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.483 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -502.873014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.662550 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.610 local terms energy: -131.298708 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -461.697110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478800 (E_RNA) where: Base-Base interactions energy: -331.242 where: short stacking energy: -113.683 Base-Backbone interact. energy: 0.819 local terms energy: -132.056352 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -566.676591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.923748 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -157.911891 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -563.075204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145199 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.846363 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -555.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709482 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.004 local terms energy: -158.346795 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -554.146164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690633 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.809516 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -536.326038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743719 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.063 local terms energy: -153.778371 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -545.759375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051864 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.989242 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -516.652917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.652917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211344 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.340 local terms energy: -147.378911 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.012 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -515.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292223 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.040 local terms energy: -149.061311 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -499.531651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061585 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.001 local terms energy: -137.491548 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -449.524725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.280929 (E_RNA) where: Base-Base interactions energy: -337.445 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.901 local terms energy: -112.934721 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -40.181 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -566.052561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151564 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.000 local terms energy: -159.070299 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.088 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -562.597884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.597884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758088 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.430599 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756242 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.044 local terms energy: -161.399929 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -551.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400708 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.124 local terms energy: -159.309386 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.872 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -548.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004347 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.098 local terms energy: -152.019459 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.823 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -538.740562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363297 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.007 local terms energy: -152.381496 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -51.808 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -522.167235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.167235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653816 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.211 local terms energy: -142.201316 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -510.893780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.565831 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.174 local terms energy: -134.560081 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -49.007 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -450.430659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.430659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102557 (E_RNA) where: Base-Base interactions energy: -336.101 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.118 local terms energy: -115.883153 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -491.085273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.085273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803598 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.499 local terms energy: -133.674139 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -565.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962392 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -155.422397 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -560.795016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265028 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.021 local terms energy: -163.960418 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -559.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872587 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.087 local terms energy: -156.657684 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -556.310697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174694 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -155.899 Base-Backbone interact. energy: 0.047 local terms energy: -160.321508 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -546.420257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528931 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.001 local terms energy: -154.393893 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -538.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966929 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.000 local terms energy: -159.538387 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -526.709944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947626 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.001 local terms energy: -145.614666 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -517.598344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289023 (E_RNA) where: Base-Base interactions energy: -370.257 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.007 local terms energy: -148.024091 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.473 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -471.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973490 (E_RNA) where: Base-Base interactions energy: -338.319 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.110 local terms energy: -134.544598 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.452 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -488.135079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.135079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.347195 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.017 local terms energy: -140.720386 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -564.911561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180113 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.239 local terms energy: -161.640650 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.022 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -556.717308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112432 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.837195 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.583 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -558.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431079 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.032 local terms energy: -166.491174 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.115 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -552.151307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522362 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.001 local terms energy: -153.531416 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.310 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -540.594003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062645 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.002 local terms energy: -143.699867 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.315 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -537.701420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646963 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.198 local terms energy: -144.148023 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. 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: -534.289392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080155 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.000 local terms energy: -145.978164 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -523.129456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.129456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.624491 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.014 local terms energy: -144.943095 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -486.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047505 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.002 local terms energy: -117.012802 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -456.449259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304656 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.354 local terms energy: -125.498417 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -567.537464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789005 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.009 local terms energy: -167.772932 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -51.290 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: 289 Temperature: 0.950000 Total energy: -563.480280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899304 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.006 local terms energy: -160.357660 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.554 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -557.037163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422469 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.001 local terms energy: -150.770052 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.811 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -547.962855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770820 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.575 local terms energy: -155.392380 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -545.339500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.339500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703852 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.041 local terms energy: -156.291714 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -545.684166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.283336 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.041 local terms energy: -156.913749 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.789 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: 289 Temperature: 1.200000 Total energy: -527.765011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.765011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.044762 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.286 local terms energy: -151.213507 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -522.682080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566971 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.710 local terms energy: -139.068438 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -511.756294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243922 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.003 local terms energy: -133.040459 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -47.732 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: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -441.456189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.710329 (E_RNA) where: Base-Base interactions energy: -323.835 where: short stacking energy: -123.188 Base-Backbone interact. energy: 0.565 local terms energy: -122.440157 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -563.025281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175620 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.002 local terms energy: -155.999415 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -562.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221329 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.178270 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -553.648513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114006 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -150.940872 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -551.425020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835465 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.632 local terms energy: -154.319253 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -546.845740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.022643 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.005 local terms energy: -150.511071 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -535.794556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.337128 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.376325 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -535.344745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.292277 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.000 local terms energy: -151.141365 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.948 (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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -513.215650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658399 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.000 local terms energy: -147.662164 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -489.588811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.588811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.266260 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.004 local terms energy: -122.877610 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -47.940 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -436.476393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.454462 (E_RNA) where: Base-Base interactions energy: -314.032 where: short stacking energy: -112.132 Base-Backbone interact. energy: 0.372 local terms energy: -125.793867 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -573.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557557 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.005 local terms energy: -163.414544 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.539171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644150 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.010 local terms energy: -166.982421 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.747353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211337 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.239 local terms energy: -154.753527 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -546.946683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373910 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.000 local terms energy: -154.573605 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.137326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383337 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.004 local terms energy: -160.384973 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -542.761356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330228 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.918 local terms energy: -149.838110 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -516.576756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324579 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.001 local terms energy: -138.463391 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -44.553 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -511.738862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.738862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.864998 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.009 local terms energy: -135.217481 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -490.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.091258 (E_RNA) where: Base-Base interactions energy: -350.176 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.008 local terms energy: -141.907462 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -452.277677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.277677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158240 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.042 local terms energy: -124.934950 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -39.626 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -567.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398213 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.181377 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.680 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -568.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339418 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.283 local terms energy: -167.628760 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.306 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -562.700170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982532 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.001 local terms energy: -157.851391 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -546.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992277 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.001 local terms energy: -151.948117 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -548.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423576 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.041 local terms energy: -149.704856 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -52.106 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -545.275237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911207 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.290 local terms energy: -156.403413 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -515.682878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971932 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.049 local terms energy: -129.704763 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -518.756751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034872 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.001 local terms energy: -132.266076 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -498.110917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584774 (E_RNA) where: Base-Base interactions energy: -356.432 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.151733 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -443.164044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.366740 (E_RNA) where: Base-Base interactions energy: -321.595 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.446 local terms energy: -123.325163 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -568.116467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.237010 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.587 local terms energy: -165.060018 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -568.526718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136628 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.342539 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.547 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -561.406764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002413 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.002 local terms energy: -165.492832 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.063 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -548.104348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.711656 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.276692 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -49.037 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -546.669713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.878179 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.004 local terms energy: -155.288247 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -527.704363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.260834 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.003 local terms energy: -138.623905 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -538.294447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619120 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.005 local terms energy: -155.873287 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -512.078521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.319101 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.577 local terms energy: -139.917894 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -514.677978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.545228 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.003 local terms energy: -137.638291 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -436.536154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.536154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539010 (E_RNA) where: Base-Base interactions energy: -315.467 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.064 local terms energy: -125.008120 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -557.963986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285020 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.001 local terms energy: -151.847322 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -48.935 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -560.034135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188488 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.003 local terms energy: -154.277957 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -556.765932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985442 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.009 local terms energy: -158.569586 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -545.321723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612974 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.165 local terms energy: -150.403045 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -549.708741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902744 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.005 local terms energy: -153.052864 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -527.553612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590345 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.006 local terms energy: -138.239941 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -520.297550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.297550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.353508 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.012 local terms energy: -146.285123 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.947985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402055 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.001 local terms energy: -140.648145 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -505.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645329 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.159 local terms energy: -135.596522 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -438.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.422235 (E_RNA) where: Base-Base interactions energy: -315.464 where: short stacking energy: -110.681 Base-Backbone interact. energy: 2.616 local terms energy: -128.574359 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -562.457834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730631 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.001 local terms energy: -148.376836 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -566.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133499 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.005 local terms energy: -154.504986 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.876 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: 295 Temperature: 1.000000 Total energy: -561.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262360 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.045 local terms energy: -155.551016 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.246 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -544.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856308 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.001 local terms energy: -138.216413 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.541114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883041 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.124 local terms energy: -145.631096 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -523.094743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351555 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.419 local terms energy: -137.951213 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -529.764407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286517 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.004 local terms energy: -141.846197 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -45.486 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: 295 Temperature: 1.250000 Total energy: -506.720880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554233 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.578 local terms energy: -141.440217 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.081 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -511.445133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.445133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452595 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.241 local terms energy: -145.521329 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -443.484255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.484255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.700822 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -120.127 Base-Backbone interact. energy: 3.756 local terms energy: -116.408810 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -565.642196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.642196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184757 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.004 local terms energy: -156.278535 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.658 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -559.909574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.649145 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.000 local terms energy: -158.590102 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.122 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: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -545.346505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796567 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.581 local terms energy: -147.694513 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -548.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.945221 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.000 local terms energy: -154.791328 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.958 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -547.649399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924166 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.529001 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -533.599839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211425 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.000 local terms energy: -146.195973 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -535.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022802 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.016 local terms energy: -146.496187 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -495.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.642786 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.001 local terms energy: -140.220269 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -515.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.831110 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.006 local terms energy: -142.889182 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -433.843812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.843812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.407755 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -109.582 Base-Backbone interact. energy: 4.238 local terms energy: -126.211849 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -568.299023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534735 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.244 local terms energy: -165.075068 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -552.725379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892298 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.248 local terms energy: -153.016366 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.727 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -556.113068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352415 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.002 local terms energy: -156.309065 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -51.634 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -553.044858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239725 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.001 local terms energy: -153.834592 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.863 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -533.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602428 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.001 local terms energy: -148.835544 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.526 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -520.078242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546523 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.123 local terms energy: -134.957489 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -524.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.943776 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.002 local terms energy: -141.237163 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -526.116862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.513149 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.414 local terms energy: -141.546562 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -507.787758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616696 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.016 local terms energy: -138.126758 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -439.415449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.617561 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -109.649 Base-Backbone interact. energy: 2.035 local terms energy: -129.248665 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -33.893 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -563.308998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506899 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.004 local terms energy: -164.143066 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.590 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -564.754164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141170 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.000 local terms energy: -153.252768 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -553.214364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900562 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.009 local terms energy: -162.131681 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -547.678121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307599 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.004 local terms energy: -152.458173 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -531.416767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888119 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.012 local terms energy: -143.602101 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -47.692 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -533.135230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479814 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.003 local terms energy: -145.729395 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.780 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -527.094645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512385 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.123 local terms energy: -134.943533 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -527.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.155830 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.005 local terms energy: -149.062755 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -515.348785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846227 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.002 local terms energy: -143.938037 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.261 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -443.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.405395 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -105.025 Base-Backbone interact. energy: 3.519 local terms energy: -125.695978 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -561.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205775 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.396820 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -560.405770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624511 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.631 local terms energy: -161.599153 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -556.488929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.488929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313783 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.553361 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.399 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -541.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.086723 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.075 local terms energy: -151.252711 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -538.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534477 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.002 local terms energy: -151.974330 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -529.518862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687116 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.001 local terms energy: -143.398960 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -46.118 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: 299 Temperature: 1.200000 Total energy: -507.624952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.624952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078136 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.214 local terms energy: -134.565865 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -528.580522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.864128 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.028 local terms energy: -140.616636 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -523.549093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.549093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062847 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.000 local terms energy: -148.568582 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -426.152351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.152351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.474396 (E_RNA) where: Base-Base interactions energy: -316.553 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.195 local terms energy: -111.725789 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -564.392661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545728 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.218 local terms energy: -165.406016 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -555.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571386 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.014 local terms energy: -154.924534 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -551.725299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164456 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.156855 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.825 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: 300 Temperature: 1.050000 Total energy: -553.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632774 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.166 local terms energy: -156.173519 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -548.715270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210042 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.004 local terms energy: -162.058733 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -534.203205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.501098 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.002 local terms energy: -145.976562 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -523.898938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231941 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.005 local terms energy: -142.345004 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -516.643926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798071 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.004 local terms energy: -138.109588 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -449.420974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.420974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816529 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -115.867 Base-Backbone interact. energy: 0.917 local terms energy: -116.920222 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 3.396 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -510.681976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084021 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.004 local terms energy: -144.244696 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -561.003693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088384 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.487 local terms energy: -163.286900 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -565.596532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935524 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.009 local terms energy: -160.724709 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -52.226 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: 301 Temperature: 1.000000 Total energy: -552.894239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378895 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.012 local terms energy: -153.126260 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -554.048191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377143 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.442627 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -544.963117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134446 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.001 local terms energy: -145.060906 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -533.125670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664407 (E_RNA) where: Base-Base interactions energy: -383.449 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.025 local terms energy: -150.189990 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -518.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113085 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.046 local terms energy: -142.059174 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -523.157219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554723 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.007 local terms energy: -151.500730 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.623 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -460.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.919680 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -120.067 Base-Backbone interact. energy: 0.085 local terms energy: -121.046265 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 1.833 (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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -508.718998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.000347 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.006 local terms energy: -133.603984 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -567.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949940 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.020 local terms energy: -165.417501 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.006 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -559.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874267 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.001 local terms energy: -156.230906 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -559.680098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206461 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.009 local terms energy: -164.340387 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -537.391058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744171 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.004 local terms energy: -143.322058 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -543.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528836 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.002 local terms energy: -142.563393 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -528.947520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303494 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.001 local terms energy: -135.612011 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.356 (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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -535.501210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270174 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.022 local terms energy: -146.097596 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -46.229 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -522.928097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728039 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.005 local terms energy: -148.023461 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -517.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293472 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.002 local terms energy: -143.068483 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -50.579 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: 302 Temperature: 1.350000 Total energy: -449.241324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.241324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958865 (E_RNA) where: Base-Base interactions energy: -334.584 where: short stacking energy: -116.954 Base-Backbone interact. energy: 0.214 local terms energy: -117.588755 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -568.686748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988298 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.123 local terms energy: -165.682525 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -557.975194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387396 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.323 local terms energy: -161.150198 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.192 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -548.563539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069979 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.032 local terms energy: -159.910824 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -542.920975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.920975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.165241 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -142.565 Base-Backbone interact. energy: 0.044 local terms energy: -160.169000 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -535.735129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983341 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.001 local terms energy: -149.566089 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -535.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225794 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.022 local terms energy: -149.488367 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.134 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -525.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727520 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.588 local terms energy: -148.116371 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -513.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156178 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.004 local terms energy: -138.237052 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -530.748807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.748807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459472 (E_RNA) where: Base-Base interactions energy: -373.525 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.042 local terms energy: -157.892608 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -442.843845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.843845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.574992 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -118.890 Base-Backbone interact. energy: 0.391 local terms energy: -110.854035 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -570.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650541 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.003 local terms energy: -160.654349 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.205 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: 304 Temperature: 0.950000 Total energy: -555.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135281 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.165 local terms energy: -155.321414 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.573 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -555.227290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687751 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.039 local terms energy: -155.834388 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -548.067651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562693 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.192 local terms energy: -152.507842 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -555.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084929 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.822368 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -540.322045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549436 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.001 local terms energy: -148.335282 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.619814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392180 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.289 local terms energy: -149.179694 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -49.928 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -511.154019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.483080 (E_RNA) where: Base-Base interactions energy: -366.051 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.159 local terms energy: -146.465959 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -518.683154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.683154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.573541 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.005 local terms energy: -138.856361 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.456 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -439.002774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.002774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.160508 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -115.934 Base-Backbone interact. energy: 2.505 local terms energy: -118.412036 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -568.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330693 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.001 local terms energy: -170.369432 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -565.522862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729543 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.005 local terms energy: -159.370855 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -50.780 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -561.497493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175991 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.239 local terms energy: -154.946083 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -555.584452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.920316 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.330247 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -549.076559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199674 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.003 local terms energy: -145.862592 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.173 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -533.474569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.708457 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.239 local terms energy: -142.316271 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.579 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -522.679509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126208 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.003 local terms energy: -140.099314 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -516.306065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584403 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.005 local terms energy: -132.459036 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -514.105739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.105739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738800 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.579 local terms energy: -134.399063 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -462.940016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271361 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -125.909 Base-Backbone interact. energy: 0.753 local terms energy: -124.322782 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -566.037801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.564091 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.212 local terms energy: -165.807495 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -47.631 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -562.242862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371386 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.000 local terms energy: -162.280320 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -557.508930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938867 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.011 local terms energy: -156.747000 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -553.323641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958027 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.463053 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -538.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209366 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.187 local terms energy: -156.125929 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -537.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463331 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.067 local terms energy: -147.565183 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -528.451034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.795391 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.017 local terms energy: -146.178946 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -51.464 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -518.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.246458 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.001 local terms energy: -144.745136 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -504.123514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298070 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.006 local terms energy: -137.604956 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -452.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.171677 (E_RNA) where: Base-Base interactions energy: -323.546 where: short stacking energy: -115.804 Base-Backbone interact. energy: 1.102 local terms energy: -132.895371 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -576.122187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395020 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.599204 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -558.857861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266112 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.006 local terms energy: -146.437517 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -556.707468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993277 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.000 local terms energy: -164.294228 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.982 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -547.178917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578321 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.004 local terms energy: -151.473694 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -537.040234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401337 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.005 local terms energy: -150.530820 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.422 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995766 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.002 local terms energy: -146.704761 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -524.930132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359496 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.001 local terms energy: -139.817598 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -504.340027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.340027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949276 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -138.771 Base-Backbone interact. energy: 0.169 local terms energy: -124.265316 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -492.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.180367 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.003 local terms energy: -140.572477 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -446.637761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.721145 (E_RNA) where: Base-Base interactions energy: -313.237 where: short stacking energy: -114.688 Base-Backbone interact. energy: 4.170 local terms energy: -139.654726 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -577.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725862 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.001 local terms energy: -170.500693 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -52.740 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -564.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890861 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.168 local terms energy: -163.592029 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -551.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973009 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.004 local terms energy: -156.320415 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -553.316283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859105 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.000 local terms energy: -153.055060 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -552.313531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999330 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.212 local terms energy: -155.661260 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -532.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659799 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.002 local terms energy: -140.956101 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -519.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.598882 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.046 local terms energy: -141.803614 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -516.731237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082251 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.001 local terms energy: -140.357684 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -515.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.823744 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.256 local terms energy: -138.278766 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -453.674992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.674992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.009952 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -116.849 Base-Backbone interact. energy: 5.400 local terms energy: -136.207310 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -573.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308445 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.679671 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -554.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459509 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.000 local terms energy: -156.985191 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -554.325955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408267 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.000 local terms energy: -155.114805 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -548.067138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843718 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.010 local terms energy: -149.890655 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -48.979 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -538.879019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232652 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.225 local terms energy: -148.439168 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -534.642222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235375 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.007 local terms energy: -152.658393 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -526.707080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599631 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.002 local terms energy: -143.172745 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -520.682160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322501 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.013 local terms energy: -150.938518 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -525.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103493 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.001 local terms energy: -148.907677 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -424.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058519 (E_RNA) where: Base-Base interactions energy: -318.805 where: short stacking energy: -113.186 Base-Backbone interact. energy: 1.802 local terms energy: -111.055877 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -568.717006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.721141 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.003 local terms energy: -164.007094 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -561.572983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692188 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.001 local terms energy: -154.423334 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -549.817118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.957705 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.001 local terms energy: -154.186621 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -554.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065574 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.123 local terms energy: -157.682297 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -535.932472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335217 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.021 local terms energy: -141.005389 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.403 (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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -533.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053138 (E_RNA) where: Base-Base interactions energy: -380.754 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.008 local terms energy: -153.291469 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.933 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -538.795671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167684 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.306 local terms energy: -155.822261 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -520.791795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286414 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.001 local terms energy: -150.427268 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.792 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: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -516.786355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432108 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.000 local terms energy: -142.675634 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.003 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -416.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.158447 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.464 local terms energy: -123.240431 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.038894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249241 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.003 local terms energy: -166.908717 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -563.065416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603186 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.002 local terms energy: -166.807701 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -559.504231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.704536 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.000 local terms energy: -157.196847 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -548.557025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053173 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.000 local terms energy: -155.910074 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116447 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.008 local terms energy: -148.950797 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.955186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155092 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.009 local terms energy: -158.992653 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.617 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -530.514136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461533 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.012 local terms energy: -146.778871 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -529.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505433 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.003 local terms energy: -149.803885 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -508.691520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.906269 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.318 local terms energy: -143.121286 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.096 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -425.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.924539 (E_RNA) where: Base-Base interactions energy: -303.090 where: short stacking energy: -103.025 Base-Backbone interact. energy: 0.704 local terms energy: -126.538303 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -564.645732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.044141 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.004 local terms energy: -164.487057 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -558.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772024 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.002 local terms energy: -152.528496 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -557.845577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987240 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.003 local terms energy: -150.629958 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -541.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531214 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.005 local terms energy: -143.475972 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.652 (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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -550.668065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735346 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.000 local terms energy: -157.167734 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -524.271390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902947 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.004 local terms energy: -149.718469 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.252 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: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -534.529655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.529655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853440 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.184 local terms energy: -144.815531 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -530.341486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815412 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.004 local terms energy: -152.251650 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -515.811281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.362069 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.002 local terms energy: -142.655369 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -438.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363438 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.994 local terms energy: -118.140853 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -569.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193708 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -165.260261 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.311 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -563.856761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441332 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.002 local terms energy: -162.252457 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.139 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -548.284557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435289 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.007 local terms energy: -158.187240 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -544.875798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508171 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.001 local terms energy: -164.879972 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.140 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -552.223423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367817 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.577 local terms energy: -160.446208 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -537.245223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.245223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504714 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.631 local terms energy: -157.135982 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -49.223 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -521.695831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000981 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.008 local terms energy: -142.235527 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -512.544690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.544690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390931 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -140.689 Base-Backbone interact. energy: 0.101 local terms energy: -133.799192 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -531.418393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752431 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.006 local terms energy: -147.354712 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 1.334 (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: 313 Temperature: 1.350000 Total energy: -437.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354585 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.014 local terms energy: -119.341898 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -569.657259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871877 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -154.256563 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -567.600587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383410 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.211 local terms energy: -173.114937 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.643 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -543.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966203 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.002 local terms energy: -149.604207 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -552.806855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406402 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.124 local terms energy: -153.987381 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -541.626260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634801 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.054 local terms energy: -155.483256 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -51.388 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -535.119062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.310231 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.001 local terms energy: -142.777082 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -528.192587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.523435 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.002 local terms energy: -137.929706 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -46.956 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -505.377538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156921 (E_RNA) where: Base-Base interactions energy: -373.661 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.007 local terms energy: -132.488736 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.770303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242857 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.004 local terms energy: -135.217767 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -434.721361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.054034 (E_RNA) where: Base-Base interactions energy: -312.257 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.117 local terms energy: -127.680224 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 5.333 (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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -559.284380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422391 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.002 local terms energy: -154.304664 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -559.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.627923 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -143.266695 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.728166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936852 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.001 local terms energy: -170.737254 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -547.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491952 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -150.429 Base-Backbone interact. energy: 0.010 local terms energy: -157.331400 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -549.118049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649382 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.001 local terms energy: -155.828996 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.961 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -535.728594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.997169 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.000 local terms energy: -144.480870 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -50.615 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -524.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249434 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.001 local terms energy: -137.514883 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -521.090612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.090612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.739319 (E_RNA) where: Base-Base interactions energy: -375.336 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.193 local terms energy: -146.210662 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -504.234404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.574609 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.281 local terms energy: -128.875846 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -9.941 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -463.443142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.306799 (E_RNA) where: Base-Base interactions energy: -337.733 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.739 local terms energy: -126.835086 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -568.397580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784617 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -154.141729 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -558.057057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248986 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.014 local terms energy: -158.181251 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -549.466969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826440 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.000 local terms energy: -150.385832 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -550.215528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741318 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.006 local terms energy: -143.957772 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.424 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -549.609968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.057080 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.167 local terms energy: -156.756707 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -536.312448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655938 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.029 local terms energy: -143.078680 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -531.818852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.818852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254416 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.002 local terms energy: -158.663353 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.552 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -528.485473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014173 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.000 local terms energy: -145.360042 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -499.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418446 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.002 local terms energy: -139.758669 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -452.388236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.498183 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.070 local terms energy: -133.055480 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -565.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490944 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.183 local terms energy: -165.309379 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -567.246699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717489 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.001 local terms energy: -169.060628 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -551.350207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797740 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.005 local terms energy: -149.953427 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.740 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -557.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544246 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.041 local terms energy: -160.395524 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -547.357800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029126 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.001 local terms energy: -161.991252 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.619 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -536.425058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131270 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.178 local terms energy: -149.501998 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -520.628248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226044 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.283 local terms energy: -136.881444 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -513.647125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.647125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.297429 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.281 local terms energy: -134.781742 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -498.468834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996372 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.010 local terms energy: -142.003187 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.704 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -489.717887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.494804 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -137.810 Base-Backbone interact. energy: 0.644 local terms energy: -121.282620 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -566.968141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049986 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.006 local terms energy: -168.983434 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -568.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588840 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.000 local terms energy: -163.667554 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.050 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: 318 Temperature: 1.000000 Total energy: -557.209531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.439406 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.329151 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -560.389137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577459 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.000 local terms energy: -164.071117 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.296302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501278 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -145.076 Base-Backbone interact. energy: 0.302 local terms energy: -157.590778 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -540.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640819 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.011 local terms energy: -160.386950 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.205 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -521.462650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.173695 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.003 local terms energy: -137.819648 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -516.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.269565 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.240 local terms energy: -139.422972 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.546 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -523.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517769 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.003 local terms energy: -140.589256 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -50.678 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -469.990430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794948 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.590 local terms energy: -116.039393 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -567.844157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277469 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.007 local terms energy: -160.877795 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -566.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336321 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.007 local terms energy: -161.981462 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -559.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135458 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.044 local terms energy: -161.608104 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -544.870030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368714 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.015 local terms energy: -159.891764 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.003 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -541.639626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161924 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.221 local terms energy: -149.940953 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -546.680139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338015 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.321 local terms energy: -153.462061 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -514.130097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.471206 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.005 local terms energy: -132.746254 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -528.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744891 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.313 local terms energy: -143.986539 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.329938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.329938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607972 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.316 local terms energy: -132.823941 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -499.656704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.656704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405682 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.251 local terms energy: -123.087160 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -563.920816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287467 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.731 local terms energy: -160.946384 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -558.930740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.930740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475054 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.087732 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.555 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -563.152539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247935 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.730 local terms energy: -163.855825 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -561.566505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814827 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.002 local terms energy: -161.607138 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.668 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -550.199892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523737 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.239 local terms energy: -154.878706 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -531.473034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907921 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.001 local terms energy: -148.524394 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.408 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -535.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558200 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.212 local terms energy: -148.103373 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.341 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -510.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685046 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.503 local terms energy: -141.293019 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.288 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -520.859170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032427 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.418 local terms energy: -142.340742 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -506.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616238 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.001 local terms energy: -135.824961 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -578.680856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947037 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.003 local terms energy: -165.443399 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -567.177846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494323 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.413 local terms energy: -162.267592 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.224 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -554.723864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419327 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.001 local terms energy: -157.502083 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.424 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -547.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165794 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.042 local terms energy: -148.855035 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.606 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -551.078330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392160 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.156 local terms energy: -160.382870 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -538.282783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600842 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.001 local terms energy: -146.004741 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.359 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -526.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124036 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.019 local terms energy: -141.689461 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -533.879717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.879717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442321 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.002 local terms energy: -143.934822 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -49.043 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -512.641538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.641538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.143590 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.080 local terms energy: -135.532458 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -48.093 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -508.164409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.164409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056136 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.001 local terms energy: -133.863672 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -574.796833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876995 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -167.998510 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -564.385021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554485 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.122 local terms energy: -160.086254 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -552.727326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.727326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304948 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.002 local terms energy: -150.004394 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -554.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825684 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.582 local terms energy: -159.714415 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -542.709582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055853 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.010 local terms energy: -154.386630 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -539.179389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489040 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.004 local terms energy: -160.183859 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.173 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -538.266393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816359 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.000 local terms energy: -158.468251 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -516.915052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.640860 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.045 local terms energy: -137.839811 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -517.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572156 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.002 local terms energy: -145.111432 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -513.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133149 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.240 local terms energy: -143.452452 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -569.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129243 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.001 local terms energy: -168.825166 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.741 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -558.859857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896509 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.042 local terms energy: -161.725057 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -558.099599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560227 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.011 local terms energy: -155.263242 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -556.867210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952375 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.240 local terms energy: -156.107119 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -543.264755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.585731 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.006 local terms energy: -158.279699 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -537.421625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921119 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.001 local terms energy: -153.005074 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.841 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -531.695124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.990481 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.003 local terms energy: -157.078406 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -531.863777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343216 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.002 local terms energy: -146.986670 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -504.967606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985802 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.603 local terms energy: -144.374331 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -45.299 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -506.105672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097545 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.672559 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -562.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024187 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.025 local terms energy: -160.172444 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -569.307779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.307779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638344 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.006 local terms energy: -160.208912 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -562.920847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266079 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.000 local terms energy: -158.027942 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -553.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.428366 (E_RNA) where: Base-Base interactions energy: -391.449 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.000 local terms energy: -161.978821 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -543.765577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884496 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.001 local terms energy: -153.344557 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -530.576787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.576787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019407 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.004 local terms energy: -147.472706 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -533.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.360494 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.156 local terms energy: -149.025934 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.504 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -524.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.308772 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.006 local terms energy: -141.576214 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -512.999479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.999479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467287 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.244 local terms energy: -126.333034 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -43.851 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -505.833396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385927 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.002 local terms energy: -118.893221 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -4.814 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -47.109 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -573.239161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659326 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.220 local terms energy: -171.460663 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -573.269747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669838 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.000 local terms energy: -168.013982 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -559.997356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.997356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539277 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.000 local terms energy: -162.570144 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.515 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -556.789500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817352 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.592 local terms energy: -156.156997 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -552.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483494 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.824344 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.659 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -544.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615523 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.016 local terms energy: -148.878247 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.454 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -540.273502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301566 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.002 local terms energy: -156.199171 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.857 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -512.741894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949175 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.001 local terms energy: -132.736443 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -523.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167836 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -140.171 Base-Backbone interact. energy: -1.152 local terms energy: -152.011600 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -496.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351902 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.004 local terms energy: -123.123029 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -46.578 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -570.547920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981163 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.000 local terms energy: -167.489223 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -566.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862664 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.000 local terms energy: -163.041373 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -52.145 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -559.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153799 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.001 local terms energy: -160.054819 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -567.096925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506947 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.005 local terms energy: -157.894337 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -540.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933867 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.000 local terms energy: -148.764539 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -544.423252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848611 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.008 local terms energy: -155.630771 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.019 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -527.416593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095382 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.001 local terms energy: -144.445771 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -47.791 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: 326 Temperature: 1.250000 Total energy: -534.995111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.995111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369287 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.607 local terms energy: -152.131986 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -498.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.374897 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.002 local terms energy: -125.859325 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -524.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265324 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.610 local terms energy: -149.118209 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -566.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.950256 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.280 local terms energy: -162.800193 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.100 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -567.544871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968727 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.006 local terms energy: -164.858812 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -561.812651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089128 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.003 local terms energy: -161.975094 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.359 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -552.936525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336186 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.813831 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -545.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192414 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.077 local terms energy: -148.401972 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -532.564816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.564816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131347 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.002 local terms energy: -142.662159 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -530.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056409 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.003 local terms energy: -147.140161 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -516.609635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.216575 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.603 local terms energy: -143.498753 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -513.205578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203394 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.001 local terms energy: -143.827714 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -503.911155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.911155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237043 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.025 local terms energy: -130.988781 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -48.905 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -567.833132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222013 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.001 local terms energy: -162.785856 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.089 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -564.902442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636686 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.002 local terms energy: -162.601564 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -52.528 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -557.217005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504640 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.588 local terms energy: -158.119350 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -557.325500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095078 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -152.395 Base-Backbone interact. energy: 0.808 local terms energy: -159.359875 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -544.154411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.154411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356544 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.576 local terms energy: -156.083472 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.959 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -532.171019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.533697 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.006 local terms energy: -137.227151 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -532.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.760061 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.001 local terms energy: -150.131105 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.629771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840700 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.025 local terms energy: -145.624919 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -48.006 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -502.461677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.461677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073837 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.001 local terms energy: -138.393705 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -503.565115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.565115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702258 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.002 local terms energy: -139.576082 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.443 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -572.430363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566491 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.001 local terms energy: -164.056208 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -569.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508816 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.006 local terms energy: -161.325106 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -555.555714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849223 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.212 local terms energy: -165.776041 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -543.541524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075232 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.057 local terms energy: -144.775619 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -545.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.878384 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.054 local terms energy: -154.725917 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -543.225022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647741 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.000 local terms energy: -155.571818 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -526.364047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618395 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.001 local terms energy: -133.421220 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.315 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -516.263675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970139 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.003 local terms energy: -144.766920 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -520.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266405 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.008 local terms energy: -144.920069 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -505.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.547136 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.109 local terms energy: -146.791886 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -571.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849893 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.001 local terms energy: -166.086397 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -567.558662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857466 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.418825 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.488 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -565.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071708 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.001 local terms energy: -170.877666 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -560.417831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656276 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.004 local terms energy: -161.365193 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -555.882290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774133 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.043 local terms energy: -150.936193 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -535.893021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382645 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.001 local terms energy: -142.270421 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -523.445986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399228 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.001 local terms energy: -149.833202 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.129 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -520.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966524 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.007 local terms energy: -132.970578 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -522.542491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.542491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223621 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.011 local terms energy: -142.441325 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.264 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -502.864580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.151383 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.336 local terms energy: -128.494759 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 1.287 (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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -575.391560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191309 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.001 local terms energy: -171.765090 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -568.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170051 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -157.615212 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -560.141800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554395 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.369887 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.096 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: 331 Temperature: 1.050000 Total energy: -543.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808167 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.007 local terms energy: -140.461195 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -552.457029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797126 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.002 local terms energy: -155.742770 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -528.152913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604249 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.291 local terms energy: -149.033734 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -535.967844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410916 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.002 local terms energy: -152.762469 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -515.471665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.471665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950518 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.004 local terms energy: -137.601464 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -512.559270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872794 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.001 local terms energy: -147.909099 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -504.436790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272138 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.175 local terms energy: -135.627050 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -44.321 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -578.959690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.959690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365309 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.001 local terms energy: -167.665049 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -52.054 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -569.403933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864303 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.001 local terms energy: -163.226852 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -560.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444309 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.295 local terms energy: -155.805754 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.912 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: 332 Temperature: 1.050000 Total energy: -541.854314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990708 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.001 local terms energy: -145.085782 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -558.182636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523273 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.001 local terms energy: -160.073312 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.089426 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.303 local terms energy: -136.575046 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -529.655911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075015 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.409 local terms energy: -139.900701 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -514.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019296 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.530 local terms energy: -134.000285 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -506.412188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182260 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.206 local terms energy: -139.493888 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -511.859109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.388807 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -140.170 Base-Backbone interact. energy: 0.227 local terms energy: -143.175090 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.691 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -574.066619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399422 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -165.078327 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -573.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353023 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.005 local terms energy: -164.834753 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -553.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831835 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.003 local terms energy: -150.609967 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.254 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -555.881926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684509 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.041 local terms energy: -161.404454 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.186723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457813 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.001 local terms energy: -155.716800 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -518.825147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.825147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353236 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.009 local terms energy: -141.348599 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.388 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: 333 Temperature: 1.200000 Total energy: -524.096793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.096793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519858 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.012 local terms energy: -151.597630 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -533.992409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097621 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.063 local terms energy: -137.276666 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -487.020729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.847533 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.268 local terms energy: -139.043245 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -46.444 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -503.030394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.030394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.708223 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.002 local terms energy: -123.896881 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -8.654 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -577.276447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587786 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.000 local terms energy: -167.810042 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -569.836855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147958 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.300395 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -557.367836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428773 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.259373 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -547.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668282 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.002 local terms energy: -145.339334 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.798 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -549.660332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175971 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.005 local terms energy: -155.941057 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -524.578559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386011 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.039 local terms energy: -145.649102 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -45.578 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -515.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.840943 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.082 local terms energy: -138.299778 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -519.489068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029758 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.003 local terms energy: -139.171288 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -518.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273055 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.005 local terms energy: -136.349413 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -473.568764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.568764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160307 (E_RNA) where: Base-Base interactions energy: -357.012 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.026 local terms energy: -118.122420 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.190129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236446 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.002 local terms energy: -161.718945 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -563.078840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471682 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.003 local terms energy: -162.154850 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -556.345013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765899 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -147.468 Base-Backbone interact. energy: -0.001 local terms energy: -153.373718 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -554.454089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994633 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.250 local terms energy: -162.524277 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -544.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699634 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.042 local terms energy: -154.842118 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -534.362212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723909 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.002 local terms energy: -144.308578 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.766 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -506.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.319344 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.458 local terms energy: -126.118662 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.647 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -512.395691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951265 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.031 local terms energy: -133.237148 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.661 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -518.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360195 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.289 local terms energy: -151.708134 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.930 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -493.507617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.983938 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.038 local terms energy: -120.164421 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -576.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245951 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -159.387291 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -565.638343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230936 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.000 local terms energy: -158.911669 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -50.437 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -559.757453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921876 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.001 local terms energy: -152.477495 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -549.414357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660702 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.122 local terms energy: -144.554499 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -546.622775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091489 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.002 local terms energy: -153.013170 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.597 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -548.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651239 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.001 local terms energy: -151.792844 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.430648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321894 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.031 local terms energy: -143.397375 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -507.961185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.961185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440681 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.007 local terms energy: -138.273855 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -518.931947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.931947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327115 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.292 local terms energy: -139.020422 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -45.666 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -500.300226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.300226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843537 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.004 local terms energy: -132.430757 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.443 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -569.006399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903598 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.001 local terms energy: -167.051997 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -52.348 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -564.566623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679698 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.546041 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -558.231147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450878 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.002 local terms energy: -151.858045 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.606 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -547.472111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987091 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.322 local terms energy: -150.479279 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -549.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.764890 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.338631 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -524.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099355 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.003 local terms energy: -150.891634 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771719 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.001 local terms energy: -137.091614 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -522.781315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.781315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947436 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.005 local terms energy: -135.195386 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -490.032497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564888 (E_RNA) where: Base-Base interactions energy: -359.021 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.476 local terms energy: -131.067772 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -483.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.522340 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.046 local terms energy: -128.887284 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -576.055256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149631 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.003 local terms energy: -174.428709 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -565.503689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800129 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.925662 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -558.769484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349381 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.001 local terms energy: -170.640135 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -547.566085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995971 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.001 local terms energy: -155.168117 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -546.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780418 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.217 local terms energy: -141.461881 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.469 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -532.615601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156405 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.294 local terms energy: -141.679677 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -526.530833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208956 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.002 local terms energy: -142.740777 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -519.562518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083088 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.021 local terms energy: -142.997107 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.629 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -500.392262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024548 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.003 local terms energy: -138.801847 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -44.794 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.386257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.386257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.678300 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -130.683 Base-Backbone interact. energy: 1.168 local terms energy: -121.812742 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -570.218354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758418 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.002 local terms energy: -166.210469 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.849 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -569.172425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.172425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325990 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.001 local terms energy: -165.766140 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -560.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040187 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.003 local terms energy: -160.661934 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.320 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -548.085608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294302 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.002 local terms energy: -158.937609 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -542.803089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321036 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.163 local terms energy: -152.104728 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -536.868754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.204464 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.326 local terms energy: -147.944523 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.144 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -528.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362959 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.002 local terms energy: -147.684067 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -521.649564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.099929 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.001 local terms energy: -143.642960 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -510.519749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.202459 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.002 local terms energy: -139.425830 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -477.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.709418 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.007 local terms energy: -133.753766 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.713 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -568.079703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321099 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.015 local terms energy: -161.234535 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.644 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -569.744542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236260 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.157 local terms energy: -163.470673 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.991 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -555.471119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.731348 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.009 local terms energy: -158.867118 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -549.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401987 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.001 local terms energy: -147.134104 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.263 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.191098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.191098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626383 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.042 local terms energy: -143.186644 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -538.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202043 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.023 local terms energy: -145.804197 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -535.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075358 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.002 local terms energy: -147.527690 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -522.712512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895634 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.002 local terms energy: -146.885502 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -500.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338205 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.044 local terms energy: -138.304362 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -512.279010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.587406 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.168 local terms energy: -124.702256 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.277890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365375 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.594 local terms energy: -161.382210 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -563.570766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695610 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.000 local terms energy: -159.898229 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -559.035111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380618 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -153.298 Base-Backbone interact. energy: 0.081 local terms energy: -153.112671 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -52.039 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -543.990874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282229 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.001 local terms energy: -158.047007 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -547.348382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.348382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225820 (E_RNA) where: Base-Base interactions energy: -393.426 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.010 local terms energy: -154.790263 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.410 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -545.053190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447537 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.001 local terms energy: -146.131887 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.645 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -519.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362614 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -139.468 Base-Backbone interact. energy: 0.322 local terms energy: -145.451299 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -505.813653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187250 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.002 local terms energy: -137.226914 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -497.845568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591451 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.006 local terms energy: -132.865428 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -501.802097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.802097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.374516 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.001 local terms energy: -133.793471 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -572.994322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391146 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.000 local terms energy: -162.707516 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -558.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519825 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.579 local terms energy: -154.424141 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -562.134786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374964 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.041 local terms energy: -162.163406 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -546.605556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826968 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.001 local terms energy: -149.317335 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -548.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062944 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.000 local terms energy: -153.635212 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.209 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -538.880972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.880972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.389392 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.004 local terms energy: -152.171610 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -518.477963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.102838 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.002 local terms energy: -127.374253 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -518.134404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407347 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.001 local terms energy: -144.624727 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -46.867 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -519.106133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.423322 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.001 local terms energy: -140.198157 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -509.240212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.573763 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -130.855 Base-Backbone interact. energy: -0.003 local terms energy: -133.768290 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -569.415353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485852 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.576 local terms energy: -158.583799 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.785 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -556.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886301 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.011 local terms energy: -165.277049 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -551.873256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065342 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -141.760737 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -553.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919643 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.002 local terms energy: -162.633595 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.758 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -540.651285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161046 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.029 local terms energy: -151.389041 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.945 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: 343 Temperature: 1.150000 Total energy: -532.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280591 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.007 local terms energy: -154.933737 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.444 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -513.361138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496039 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.003 local terms energy: -147.561813 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -525.661401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039480 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.575 local terms energy: -137.663981 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -502.815277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909452 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.109 local terms energy: -131.818563 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -44.022 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -504.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015937 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.024 local terms energy: -124.948955 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -47.110 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -561.010510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159632 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.013 local terms energy: -162.147830 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.129 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -562.060211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233197 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -154.799190 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -553.609561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359156 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.002 local terms energy: -153.877158 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -540.412882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754710 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.002 local terms energy: -145.184220 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -544.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790911 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.010 local terms energy: -150.551384 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.988 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -522.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122000 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.010 local terms energy: -143.292998 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.404 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -522.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451773 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.009 local terms energy: -148.915720 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -511.238027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.817247 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.007 local terms energy: -132.867903 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -504.395807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.111032 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.002 local terms energy: -134.845139 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -497.396253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869755 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.002 local terms energy: -123.268503 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -46.496 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -572.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201594 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.042 local terms energy: -172.540264 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -551.252523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510638 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.002 local terms energy: -156.686936 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.636 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -550.132607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885950 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.001 local terms energy: -157.306739 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.609 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -559.525252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756517 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.009 local terms energy: -154.737131 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -538.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245738 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.022 local terms energy: -144.440611 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -522.872689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093969 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.012 local terms energy: -143.193761 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -521.870816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892046 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.033 local terms energy: -139.540283 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.938 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -526.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591687 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.167 local terms energy: -143.170473 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -492.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.886668 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.443 local terms energy: -135.896608 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -503.188124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.188124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471808 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.004 local terms energy: -123.350103 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -47.335 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -573.536158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010951 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.002 local terms energy: -168.397297 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -551.421420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.421420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813538 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.241 local terms energy: -154.799384 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.351 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -554.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184249 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.008 local terms energy: -157.861737 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -547.821159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.821159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661128 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.002 local terms energy: -161.434701 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -544.129580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762009 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -149.825 Base-Backbone interact. energy: 0.272 local terms energy: -150.027324 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -526.189512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.189512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705537 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.001 local terms energy: -148.401038 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.069 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -533.461940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.461940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972323 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.004 local terms energy: -142.679952 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -522.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.016475 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.014 local terms energy: -132.570036 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.411 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -509.945076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.945076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930606 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.001 local terms energy: -129.873467 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -511.939036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903813 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.012 local terms energy: -142.475712 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -573.697803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016528 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.001 local terms energy: -157.106848 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -567.317793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461278 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.002 local terms energy: -160.205389 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -553.221543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.667225 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.003 local terms energy: -159.891935 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -47.890 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -552.859171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132546 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.005 local terms energy: -152.461667 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.746 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -542.570673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968077 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.000 local terms energy: -155.748107 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -535.529854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227812 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.292 local terms energy: -151.051394 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -531.586099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.586099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349405 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.043 local terms energy: -142.685480 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -48.026 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -528.037718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.037718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039261 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.085 local terms energy: -155.164769 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -51.542 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -521.587414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.587414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560592 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.005 local terms energy: -153.228984 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -508.891977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.108787 (E_RNA) where: Base-Base interactions energy: -369.171 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.017 local terms energy: -140.920764 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -572.718626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914964 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.000 local terms energy: -162.816694 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.620 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -564.502691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801049 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.415 local terms energy: -162.171440 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -557.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435966 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.181 local terms energy: -164.071922 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -550.037014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348050 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.002 local terms energy: -156.457475 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -544.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132232 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.009 local terms energy: -151.335524 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -541.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891816 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.043 local terms energy: -152.967664 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -528.940510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.912350 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.002 local terms energy: -148.891697 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -523.319743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.319743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602573 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.240 local terms energy: -125.679599 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -49.293 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -508.155843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785999 (E_RNA) where: Base-Base interactions energy: -362.496 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.001 local terms energy: -146.288989 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -510.640124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.733200 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -141.649 Base-Backbone interact. energy: 0.369 local terms energy: -132.007528 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -49.519 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -570.244949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750101 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.198 local terms energy: -162.417795 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.197 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -559.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656208 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.002 local terms energy: -159.215301 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -552.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.563656 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.009 local terms energy: -158.550619 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -547.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.698738 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.025 local terms energy: -151.655203 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.699 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: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -541.274043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627498 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.252 local terms energy: -151.209266 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -538.049726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215819 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.018 local terms energy: -152.102556 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -532.057683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.057683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.721787 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.128 local terms energy: -153.632550 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -523.633422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.633422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650991 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.009 local terms energy: -140.000126 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.545 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -524.745898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742723 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.002 local terms energy: -146.645811 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -47.737 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -518.116079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843874 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.042 local terms energy: -139.295026 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -48.802 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -582.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144201 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.001 local terms energy: -169.597260 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -561.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.111954 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.000 local terms energy: -159.321246 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -545.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377490 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -152.779 Base-Backbone interact. energy: 1.763 local terms energy: -150.170606 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -556.904258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499254 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.310752 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.595 (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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -546.207044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.207044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415707 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.004 local terms energy: -157.044997 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -532.507783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774807 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.926 local terms energy: -147.984536 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -515.010570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728664 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.094 local terms energy: -135.981513 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -49.349 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -516.659496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866644 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -138.835 Base-Backbone interact. energy: 0.008 local terms energy: -135.055226 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -516.659606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076550 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.003 local terms energy: -138.889392 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -508.228753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.378882 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.009 local terms energy: -125.738468 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -568.183036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450605 (E_RNA) where: Base-Base interactions energy: -399.029 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.122 local terms energy: -169.298942 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.856 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -569.371499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606018 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.003 local terms energy: -162.852020 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -555.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967452 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.010 local terms energy: -153.678432 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -45.704 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.197372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878555 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.158 local terms energy: -160.815463 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.782 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -543.517294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004620 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.214 local terms energy: -155.794481 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -538.375285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231343 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.053 local terms energy: -150.730132 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -528.974163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.974163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685907 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.002 local terms energy: -141.926991 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -524.718270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192511 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.043 local terms energy: -140.515267 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -46.727 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -510.753262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.753262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.471435 (E_RNA) where: Base-Base interactions energy: -373.569 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.001 local terms energy: -137.901151 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.790 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: 351 Temperature: 1.350000 Total energy: -512.941513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388069 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -142.678 Base-Backbone interact. energy: 0.606 local terms energy: -138.317975 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -570.195140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384120 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.004 local terms energy: -162.942470 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -567.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534838 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -159.838499 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -554.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298898 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.003 local terms energy: -156.699937 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -552.180443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568089 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.002 local terms energy: -153.397955 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -550.307369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614169 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.002 local terms energy: -159.211381 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.470 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -528.571170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326142 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.005 local terms energy: -148.265703 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.396 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.238688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053615 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -148.066 Base-Backbone interact. energy: 0.949 local terms energy: -155.447909 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.764 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: 352 Temperature: 1.250000 Total energy: -517.532562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053179 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.010 local terms energy: -141.745402 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -47.512 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -517.554805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817306 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -142.605 Base-Backbone interact. energy: 0.865 local terms energy: -141.982094 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -501.842574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222204 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.009 local terms energy: -122.457248 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -567.819266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980811 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.041 local terms energy: -159.988222 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.422 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -553.823521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065972 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.953086 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -553.763809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115338 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.002 local terms energy: -154.895907 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -554.408552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.768569 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.575 local terms energy: -153.737738 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.740030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966318 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.005 local terms energy: -156.964849 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.389 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -529.941614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.941614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665283 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.005 local terms energy: -140.998569 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -49.504 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -526.335746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272057 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.000 local terms energy: -141.225739 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -520.674591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913407 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.001 local terms energy: -137.379161 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -514.225407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846176 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.042 local terms energy: -146.707635 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -501.879034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195234 (E_RNA) where: Base-Base interactions energy: -370.822 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.090 local terms energy: -132.283055 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.171 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -568.980329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499344 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.582355 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.456 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -560.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704342 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.574 local terms energy: -153.059765 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.362 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -561.697497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754728 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.001 local terms energy: -162.515189 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -560.230024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583040 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -150.519 Base-Backbone interact. energy: 0.093 local terms energy: -160.480952 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.062 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -546.377582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672505 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.020 local terms energy: -146.294604 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -541.381403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726580 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.002 local terms energy: -152.051244 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -524.688235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370934 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.002 local terms energy: -137.420656 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -50.764 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -524.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267230 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.604 local terms energy: -154.874529 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.270 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -516.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045356 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -150.427 Base-Backbone interact. energy: 0.347 local terms energy: -132.845053 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -497.446738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.864194 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.007 local terms energy: -130.998816 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -571.366611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555226 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.000 local terms energy: -164.927383 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -566.899821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091696 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.575 local terms energy: -160.654577 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.973 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: 355 Temperature: 1.000000 Total energy: -566.917356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.120763 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.004 local terms energy: -167.953926 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -560.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671369 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.005 local terms energy: -162.473040 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -553.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214577 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -147.718 Base-Backbone interact. energy: 0.015 local terms energy: -159.038018 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -525.550705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186266 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.007 local terms energy: -138.529028 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.303405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569671 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.000 local terms energy: -156.181059 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -527.140075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750704 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.157 local terms energy: -145.002141 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -46.835 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -514.709767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599820 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.005 local terms energy: -143.209532 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.199 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -490.165716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.953180 (E_RNA) where: Base-Base interactions energy: -357.405 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.043 local terms energy: -133.504339 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -572.174999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184892 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.041 local terms energy: -165.495553 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -562.935500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113271 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.002 local terms energy: -151.189220 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -564.296809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956581 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.003 local terms energy: -169.672567 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417593 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.280 local terms energy: -157.939207 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.425 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -552.708487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040442 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.002 local terms energy: -153.871837 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.617 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -532.786668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382005 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.002 local terms energy: -148.447708 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -48.754 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -537.000588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209601 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -149.565 Base-Backbone interact. energy: 1.123 local terms energy: -147.624746 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -515.798899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055409 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.004 local terms energy: -132.515564 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -499.937288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.937288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149192 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.004 local terms energy: -122.162636 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -48.627 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -502.688263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.565980 (E_RNA) where: Base-Base interactions energy: -369.767 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.002 local terms energy: -133.797362 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -570.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956079 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.002 local terms energy: -163.639450 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -569.319014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749899 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.000 local terms energy: -172.438609 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -558.534307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869350 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.122 local terms energy: -163.814140 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -547.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628864 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.008 local terms energy: -155.806475 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -44.733 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -547.013886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.277051 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.344917 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -547.396705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584825 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.000 local terms energy: -156.314768 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -531.269242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854803 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.001 local terms energy: -140.079449 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -526.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.261367 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.001 local terms energy: -142.855422 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.528 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -520.585804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900427 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.001 local terms energy: -145.823591 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.921 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -481.846052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.846052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.331389 (E_RNA) where: Base-Base interactions energy: -353.182 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.043 local terms energy: -131.106503 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -572.337976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613905 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.000 local terms energy: -167.900866 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -52.389 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: 358 Temperature: 0.950000 Total energy: -571.701981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081391 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.968158 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.553876 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.168 local terms energy: -162.760690 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -49.022 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -548.875226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131157 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.001 local terms energy: -149.205611 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -542.738558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421996 (E_RNA) where: Base-Base interactions energy: -392.126 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.002 local terms energy: -151.294162 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.991 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -535.717480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410023 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.005 local terms energy: -149.782854 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -531.549703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959041 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.005 local terms energy: -144.733490 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -516.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.871865 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.002 local terms energy: -144.581298 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -499.997481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671031 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.006 local terms energy: -133.406586 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -509.805647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199145 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.006 local terms energy: -132.428726 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.196 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -569.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373004 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.002 local terms energy: -164.114461 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -560.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803287 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.001 local terms energy: -169.299525 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.161 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -551.129242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404226 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.003556 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.164 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -549.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215567 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.004 local terms energy: -150.135196 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -544.291262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357440 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.034 local terms energy: -156.403444 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.740245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098537 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.001 local terms energy: -146.839225 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.362 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -534.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.701732 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.026 local terms energy: -145.292243 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -517.628984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087169 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.006 local terms energy: -142.004246 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.001 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -510.569081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.205897 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.486 local terms energy: -143.809119 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -501.434913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912065 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.218 local terms energy: -132.276628 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -570.962075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644109 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.517 local terms energy: -174.190735 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -50.013 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -563.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307718 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.002 local terms energy: -158.201382 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.216 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -558.327381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863092 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.003 local terms energy: -161.989924 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -545.340674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818541 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.877726 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.654 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -549.725046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894473 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.000 local terms energy: -150.131711 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -549.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555027 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.006 local terms energy: -157.644622 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -533.938031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287100 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.031 local terms energy: -154.715119 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.100 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -528.520612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034739 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -144.765 Base-Backbone interact. energy: 0.653 local terms energy: -153.813142 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -521.083599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.083599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547960 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.083 local terms energy: -149.117106 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.082 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -517.468708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482341 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.067 local terms energy: -149.228829 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.852 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -572.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344999 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.001 local terms energy: -169.575239 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.689 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -568.181349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597011 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.001 local terms energy: -165.663491 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -552.521624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798178 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.036 local terms energy: -157.131358 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.261 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -545.694224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867185 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.001 local terms energy: -151.307605 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -540.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332342 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.003 local terms energy: -144.998407 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.626 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -543.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410462 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.002 local terms energy: -144.008365 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -527.400812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679392 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.280 local terms energy: -152.066368 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.255 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -532.810595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.810595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048197 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.002 local terms energy: -144.797780 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.355 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -524.382262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242564 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.021 local terms energy: -146.001190 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -499.904568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.904568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.408613 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.002 local terms energy: -138.225177 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -570.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621551 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.992369 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.894 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -564.229003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448440 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.017 local terms energy: -169.362458 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -562.020014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489801 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.000 local terms energy: -161.848377 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -546.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279564 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.343488 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -546.717955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.094722 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.845974 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -532.317145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997094 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.005 local terms energy: -148.892975 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.831 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -537.388375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939641 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.034 local terms energy: -159.224351 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.700 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -521.128833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418543 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.016 local terms energy: -150.915054 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -512.252573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614114 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.040 local terms energy: -137.146761 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -509.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446998 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.010 local terms energy: -135.862852 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -566.132044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322564 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.486 local terms energy: -163.737707 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -564.140001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401825 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.000 local terms energy: -168.268909 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -558.847666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291559 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.002 local terms energy: -162.815801 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -558.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311852 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.001 local terms energy: -155.194059 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.654 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: 363 Temperature: 1.100000 Total energy: -540.287210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070579 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.002 local terms energy: -145.815123 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.988 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -538.158807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576598 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -153.059 Base-Backbone interact. energy: 0.408 local terms energy: -137.193610 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -533.595978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.595978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954526 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.001 local terms energy: -144.725515 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -505.895005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405591 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.112 local terms energy: -130.818656 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -518.479309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809875 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.003 local terms energy: -137.040887 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -500.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.084897 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.012 local terms energy: -136.525613 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -569.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245856 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.004 local terms energy: -158.598081 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -560.469742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579522 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.001 local terms energy: -152.746117 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -566.689942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028399 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.001 local terms energy: -168.518311 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -557.722736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084326 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.197 local terms energy: -158.948605 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -547.117101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579155 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.000 local terms energy: -155.389654 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -531.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.330421 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -140.082 Base-Backbone interact. energy: 0.449 local terms energy: -152.376193 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.532 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -526.917950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.389786 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.043 local terms energy: -148.837766 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -517.137095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.137095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.556078 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.030 local terms energy: -138.168075 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -47.209 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -499.051072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076192 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.005 local terms energy: -123.874660 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -508.519318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.519318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379890 (E_RNA) where: Base-Base interactions energy: -365.950 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.189 local terms energy: -143.241011 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -562.843034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289065 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.047 local terms energy: -156.879673 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.838 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -566.828530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968284 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.002 local terms energy: -153.445949 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -555.336047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.336047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989306 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.896 local terms energy: -153.926454 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.981 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -560.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282415 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.596972 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.812245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388385 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.124 local terms energy: -151.610999 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -530.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612942 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -152.416 Base-Backbone interact. energy: 0.115 local terms energy: -137.370829 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -526.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004872 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.002 local terms energy: -145.066501 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -44.671 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -519.575180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106573 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.005 local terms energy: -144.956236 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.939 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -504.269897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399156 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -136.783 Base-Backbone interact. energy: 0.206 local terms energy: -126.679530 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -526.655414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995539 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.001 local terms energy: -146.817676 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.629 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -571.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619712 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.002 local terms energy: -166.044071 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -52.748 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: 366 Temperature: 0.950000 Total energy: -560.975141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213370 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.166 local terms energy: -158.644971 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -553.571551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055232 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.935708 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.294 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -550.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493933 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.000 local terms energy: -160.453732 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -543.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923910 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.008 local terms energy: -150.370578 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -535.098288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256521 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.124 local terms energy: -146.172114 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -509.958480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620735 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.168 local terms energy: -138.231141 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.196 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -506.351350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.953576 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.240 local terms energy: -129.466189 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -506.398722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260619 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.002 local terms energy: -133.644344 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -47.383 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -490.730606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855763 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.128 local terms energy: -121.476683 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -47.652 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -566.103434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584921 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -157.421 Base-Backbone interact. energy: 0.600 local terms energy: -159.435929 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -52.265 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -565.686696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883908 (E_RNA) where: Base-Base interactions energy: -400.795 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.242 local terms energy: -164.846633 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -547.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401701 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.001 local terms energy: -159.263384 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -553.312823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586055 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.002 local terms energy: -154.270763 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.028 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -547.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539691 (E_RNA) where: Base-Base interactions energy: -392.529 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.008109 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.450 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -535.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588352 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.179 local terms energy: -154.049108 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -530.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627345 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.237 local terms energy: -138.052764 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -517.815637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.815637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048423 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.002 local terms energy: -143.112892 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -511.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299531 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.013 local terms energy: -121.170367 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -487.452647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402423 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.010 local terms energy: -139.302783 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.382 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -570.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150709 (E_RNA) where: Base-Base interactions energy: -401.031 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.005 local terms energy: -170.114427 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.084 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -556.152972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618580 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.001 local terms energy: -152.203555 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.179 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -554.385776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.385776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605642 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.001 local terms energy: -156.425376 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -543.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.413017 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.000 local terms energy: -155.846318 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -537.702292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904668 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.183 local terms energy: -156.777109 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -539.088253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587246 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.168 local terms energy: -143.627361 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -509.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585589 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.040 local terms energy: -143.954691 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -509.787420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077782 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.109 local terms energy: -132.383179 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -509.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127179 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.004 local terms energy: -127.018031 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -45.558 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -499.406680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618559 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.006 local terms energy: -130.756265 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -575.178128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344776 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.005 local terms energy: -163.215233 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -566.457112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886183 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.004 local terms energy: -159.303320 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -557.725633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.839986 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.006 local terms energy: -156.432080 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -544.475826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754168 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.159 local terms energy: -151.549205 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -51.139 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -536.235911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698675 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -138.019481 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.263 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -540.826462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.826462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312661 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.001 local terms energy: -146.890841 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.517 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -515.226041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632454 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.664 local terms energy: -134.781794 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.943 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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -515.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818230 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.026 local terms energy: -140.133484 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.823 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -521.721261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.721261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143024 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.009 local terms energy: -152.964371 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -491.977644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.977644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283357 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.004 local terms energy: -136.585358 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.822 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -571.041393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192852 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.042 local terms energy: -168.007901 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -567.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838796 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.166 local terms energy: -166.066119 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -546.266660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437924 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.003 local terms energy: -149.939688 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -543.856584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976672 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.038 local terms energy: -152.478361 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.407 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: 370 Temperature: 1.100000 Total energy: -541.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749955 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.005 local terms energy: -146.207410 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -534.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087750 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.007 local terms energy: -140.541169 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -521.053312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817992 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.057 local terms energy: -142.602546 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -45.678 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -498.100600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.100600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657117 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.001 local terms energy: -136.497117 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -507.161839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791889 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.001 local terms energy: -138.941494 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -516.391149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.391149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734347 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.001 local terms energy: -141.703773 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -565.703859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818132 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.002 local terms energy: -159.652464 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -559.690487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882108 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.000 local terms energy: -158.595277 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -556.913324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158423 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.529641 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -544.392568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843024 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.001 local terms energy: -145.109659 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -545.514856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.722966 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.004 local terms energy: -150.703928 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -540.416900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720871 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.005 local terms energy: -153.224180 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -524.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531587 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.001 local terms energy: -141.571990 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -510.443769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.621725 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.058 local terms energy: -138.416254 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -46.947 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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -510.720366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.204795 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.011 local terms energy: -140.342455 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.146 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -507.428034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.428034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865751 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.002 local terms energy: -131.689851 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -570.285298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777528 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.001 local terms energy: -169.107110 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -562.038955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579693 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.157 local terms energy: -163.975801 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.422 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -551.768702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922959 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.002 local terms energy: -158.110571 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.154 (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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -541.291156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394681 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.001 local terms energy: -149.721716 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -551.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039287 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.002 local terms energy: -159.436114 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.090 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -544.080545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499005 (E_RNA) where: Base-Base interactions energy: -393.295 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.135 local terms energy: -151.069216 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -544.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935308 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.001 local terms energy: -159.603074 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.879 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -516.805711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.805711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624531 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.040 local terms energy: -141.952801 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -519.136432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.136432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469282 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.010 local terms energy: -134.817077 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -504.068641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.534335 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.011 local terms energy: -123.273477 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -48.054 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -565.817780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113278 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.006 local terms energy: -162.885921 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.746 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -565.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959060 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.002 local terms energy: -164.333192 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.060 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -553.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427176 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.006 local terms energy: -160.050177 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.305264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601740 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -154.396862 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -543.535170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.006700 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.008 local terms energy: -154.265801 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -538.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708960 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.007 local terms energy: -139.778619 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.924 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -526.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.796097 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.017 local terms energy: -132.254925 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -47.298 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -515.257135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.257135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880511 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.005 local terms energy: -143.264624 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -513.974878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.974878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.507555 (E_RNA) where: Base-Base interactions energy: -375.683 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.294 local terms energy: -138.530648 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.535 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -498.838525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.263166 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.007 local terms energy: -126.109231 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.338 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -563.115823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335943 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.008 local terms energy: -168.248207 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.329 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: 374 Temperature: 0.950000 Total energy: -566.201298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.441272 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.160 local terms energy: -164.532364 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -52.067 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -556.361034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815323 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.001 local terms energy: -162.646249 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.873 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: 374 Temperature: 1.050000 Total energy: -546.803311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283266 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.001 local terms energy: -151.105008 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -46.829 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -542.603657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357677 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.020 local terms energy: -151.030817 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -537.742991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339827 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.024 local terms energy: -146.615107 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -536.911626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.911626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673228 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.002 local terms energy: -146.592892 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -520.401008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.401008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852994 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.057 local terms energy: -144.552491 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -499.865203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096019 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.002 local terms energy: -145.472245 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -501.333428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396708 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.095 local terms energy: -129.583059 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -567.037152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495728 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.041 local terms energy: -160.545034 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -556.950015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549212 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.001 local terms energy: -154.257407 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -561.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910704 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.002 local terms energy: -156.913927 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.076 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -531.733945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.733945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116861 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.002 local terms energy: -144.497471 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.805 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -542.703896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911019 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.885202 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -546.380354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077426 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.889221 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -531.234774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861413 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.002 local terms energy: -141.670477 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -519.950804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.136106 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.135 local terms energy: -151.566948 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -501.692419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.002059 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.002 local terms energy: -129.119560 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -512.776676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729215 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.006 local terms energy: -139.747439 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.067 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -565.695890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775113 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.124 local terms energy: -152.649229 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -563.683610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857255 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.877811 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -550.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520657 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.003 local terms energy: -155.848078 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -545.553875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574190 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.022 local terms energy: -154.389170 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -550.446049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336990 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -155.807 Base-Backbone interact. energy: 0.878 local terms energy: -160.849636 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -532.659905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273129 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.001 local terms energy: -149.099340 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -538.133831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769320 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.214 local terms energy: -151.088945 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -49.312 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -528.220220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992649 (E_RNA) where: Base-Base interactions energy: -380.940 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.292 local terms energy: -147.760394 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -47.969 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -513.843837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.843837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939473 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.005 local terms energy: -138.462482 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -488.328334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.328334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481069 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.008 local terms energy: -122.722686 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -565.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979488 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.002 local terms energy: -157.906510 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.395 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -561.358626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678949 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.291 local terms energy: -162.188180 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -562.148802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275761 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.371605 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -550.373386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687592 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.003 local terms energy: -156.868261 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -558.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504758 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -152.238 Base-Backbone interact. energy: 0.342 local terms energy: -160.931352 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -535.083577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548989 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.001 local terms energy: -148.568830 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -520.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.000487 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.049 local terms energy: -137.060701 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -520.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683529 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.015 local terms energy: -135.106953 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.392 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -518.489960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034972 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.002 local terms energy: -146.201672 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.348 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.919186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.919186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017601 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -146.387 Base-Backbone interact. energy: 0.233 local terms energy: -126.078826 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -566.519749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808483 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.076 local terms energy: -164.908018 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -558.404659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499499 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.001 local terms energy: -159.787543 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -554.358073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637233 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.002 local terms energy: -160.624870 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -550.027380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.403975 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.002 local terms energy: -150.367822 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -544.449912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924221 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.724221 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.336 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -534.627651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.627651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939200 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.003 local terms energy: -149.603863 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.312 (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: 378 Temperature: 1.200000 Total energy: -526.070844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048710 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.042 local terms energy: -142.761812 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.532 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -508.497983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.141043 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.001 local terms energy: -133.674372 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -47.735 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -520.888978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214999 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.001 local terms energy: -143.413108 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.691 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -509.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.355988 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.011 local terms energy: -146.238159 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -569.369576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749061 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.000 local terms energy: -162.983412 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -558.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934424 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.001 local terms energy: -160.193321 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -562.197465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428994 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.000 local terms energy: -160.481363 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -551.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465760 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.001 local terms energy: -154.098617 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -544.017801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579750 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.131 local terms energy: -153.444460 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -531.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368052 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -137.263 Base-Backbone interact. energy: -0.409 local terms energy: -153.188613 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.506 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -532.637734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.637734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.808086 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.067 local terms energy: -143.032624 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -512.262201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.880759 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.002 local terms energy: -137.037766 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.357 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -508.435338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.435338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587015 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.002 local terms energy: -139.402687 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -504.163565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.163565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562180 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.012 local terms energy: -126.172768 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -574.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668350 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.002 local terms energy: -163.060547 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.924 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -572.941076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196680 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.122 local terms energy: -165.370809 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -554.133062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524898 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.348 local terms energy: -152.789412 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -48.611 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: 380 Temperature: 1.050000 Total energy: -556.081475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633197 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.042 local terms energy: -158.651734 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -539.847180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194922 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.009 local terms energy: -153.889916 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -528.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.048229 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.576 local terms energy: -134.202517 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.513 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -507.540927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857228 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.029 local terms energy: -123.904084 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -523.314115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.314115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901531 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.004 local terms energy: -147.740306 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -515.029160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.029160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.878126 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.023 local terms energy: -129.177911 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -48.319 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -486.034605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638583 (E_RNA) where: Base-Base interactions energy: -357.313 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.005 local terms energy: -129.321031 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -571.595427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802027 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.000 local terms energy: -153.343557 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -567.521775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897882 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.002 local terms energy: -163.975196 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -565.416305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628965 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.004 local terms energy: -163.589770 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.535 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -541.326032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.740603 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.000 local terms energy: -149.316774 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.096 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -542.738458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328998 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.002 local terms energy: -154.414022 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -524.623549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.623549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396868 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.018 local terms energy: -150.888854 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.829 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -520.266175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737849 (E_RNA) where: Base-Base interactions energy: -377.009 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.239 local terms energy: -143.489386 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -531.875054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176635 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.002 local terms energy: -148.664356 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -517.543026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829702 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.019 local terms energy: -144.431579 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -494.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190670 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.008 local terms energy: -123.828747 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -568.626528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936625 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.920433 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.049 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -561.581449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001823 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.002 local terms energy: -154.805357 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -561.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540666 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.002 local terms energy: -156.146655 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -552.930270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135426 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.001 local terms energy: -157.697158 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.111 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -535.943483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.943483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884104 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.221 local terms energy: -146.762608 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -49.694 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -536.237290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838001 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.004 local terms energy: -160.553815 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -525.571793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219002 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.699 local terms energy: -148.840512 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -516.033984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.033984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.524664 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.137 local terms energy: -147.451806 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -500.261584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016247 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.189 local terms energy: -133.900800 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -511.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.051641 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.012 local terms energy: -142.641274 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -568.353791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472726 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.003 local terms energy: -167.815385 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -51.541 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -569.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951049 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.122 local terms energy: -164.602750 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -558.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721206 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.002 local terms energy: -153.628391 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.704 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -557.079948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465499 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.207475 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.530 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -536.392428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.578872 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.046 local terms energy: -145.523406 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -532.974474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.974474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.210803 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.002 local terms energy: -148.790086 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -529.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292308 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.004 local terms energy: -146.896092 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.818 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -499.746462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.746462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.750140 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.090 local terms energy: -128.269109 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -515.186011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748762 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.575 local terms energy: -135.383886 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -510.097549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054251 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.870 local terms energy: -135.070212 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -564.939589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.939589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055853 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.003 local terms energy: -159.187017 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.567 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023396 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.002 local terms energy: -157.094707 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -560.443098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.443098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.616312 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.001 local terms energy: -168.816294 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -556.102309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420149 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.206 local terms energy: -164.922791 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -51.729 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: 384 Temperature: 1.100000 Total energy: -533.666863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.864872 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -143.016 Base-Backbone interact. energy: 1.660 local terms energy: -144.657331 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.949 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -527.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.063205 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.002 local terms energy: -136.636218 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -533.820632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.324434 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.045 local terms energy: -155.554145 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -494.801195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.801195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115951 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.097 local terms energy: -127.905686 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -511.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064575 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.045 local terms energy: -144.469143 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -521.262930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.262930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303923 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.300 local terms energy: -146.132709 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -51.087 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -575.166763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449280 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.314753 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -568.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155384 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.000 local terms energy: -158.859382 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -557.512752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860816 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.413 local terms energy: -163.505605 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.017 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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -556.374863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454055 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.364 local terms energy: -154.835743 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.465 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -549.742131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105011 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.239 local terms energy: -162.283648 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -548.036870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981047 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.004 local terms energy: -158.043175 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -533.018683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512008 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.008 local terms energy: -144.046565 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.069 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -516.941406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817483 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.008 local terms energy: -141.320022 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -476.784647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.784647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391163 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.113 local terms energy: -122.534134 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -502.877535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.877535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026590 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.002 local terms energy: -131.684075 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -569.415911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784437 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.003 local terms energy: -164.272856 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -566.619548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077559 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.001 local terms energy: -159.729826 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -559.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642456 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.157 local terms energy: -160.178327 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -47.988 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -546.128806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260604 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.004 local terms energy: -154.275207 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -542.718397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910647 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.006 local terms energy: -155.211011 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -541.968269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.049969 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.002 local terms energy: -152.064997 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -534.980876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916920 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.009 local terms energy: -149.932357 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -513.620498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147014 (E_RNA) where: Base-Base interactions energy: -374.872 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.054 local terms energy: -139.220660 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -513.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470614 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.290 local terms energy: -143.106392 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -48.631 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -456.491761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.374339 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.014 local terms energy: -120.063566 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -571.603303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907869 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.001 local terms energy: -167.592835 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -558.389714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746613 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.721059 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -558.083167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300352 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.001 local terms energy: -151.796689 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -547.732384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118019 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.002 local terms energy: -152.546852 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.276 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -543.305491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529860 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.001 local terms energy: -155.298168 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -534.361617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191334 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.001 local terms energy: -148.459176 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -529.005163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396266 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.004 local terms energy: -144.940668 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -517.623916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.347371 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.005 local terms energy: -143.600224 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -513.796108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339113 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.147 local terms energy: -138.858484 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.790 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -466.732871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775075 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.054 local terms energy: -115.717282 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -41.206 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -566.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343647 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.000 local terms energy: -160.458418 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -566.232872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734494 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.002 local terms energy: -162.510281 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -560.418878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528225 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.126 local terms energy: -153.326952 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.611 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -553.334633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633652 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.001 local terms energy: -147.747688 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -549.743925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108310 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.126264 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -536.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.256776 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.030 local terms energy: -143.272113 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -530.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232177 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.049 local terms energy: -143.611289 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -525.035284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.466990 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.719 local terms energy: -134.116711 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.130 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -512.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127815 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.085 local terms energy: -146.601812 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -479.234143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.271674 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.085 local terms energy: -124.870873 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -570.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755291 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.001 local terms energy: -158.615861 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.951 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -560.192282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496967 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.735856 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.708 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -553.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923831 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.001 local terms energy: -153.423158 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -48.751 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -554.255899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790193 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.007 local terms energy: -149.202885 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -554.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325109 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.016 local terms energy: -156.260488 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.953 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -542.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841472 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.004 local terms energy: -154.797414 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.711496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155574 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.001 local terms energy: -152.715334 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.444 (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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -517.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501812 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.021 local terms energy: -133.562783 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -525.290335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021687 (E_RNA) where: Base-Base interactions energy: -386.337 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.292 local terms energy: -139.392868 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.013745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.013745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875720 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.251 local terms energy: -136.155779 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -44.799 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -565.369603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916291 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.000 local terms energy: -167.210827 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -564.262673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618634 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.001 local terms energy: -167.344830 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -552.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289783 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.211 local terms energy: -160.761638 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -546.326184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.326184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521755 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.002 local terms energy: -151.585498 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -535.856146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765275 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.280 local terms energy: -155.109280 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.415 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -546.117419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538912 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.015 local terms energy: -152.624127 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -523.983327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.983327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517918 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.003 local terms energy: -145.808118 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -510.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.135821 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.011 local terms energy: -143.734898 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -46.624 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -526.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152135 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.005 local terms energy: -144.210304 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -496.654401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.654401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.796839 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.005 local terms energy: -133.136591 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -561.997163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818790 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.283 local terms energy: -157.136336 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.387 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -548.924470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459167 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.002 local terms energy: -147.557851 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -555.581196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805372 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.004 local terms energy: -158.844261 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.267 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -561.755355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145294 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.001 local terms energy: -164.605755 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -530.226103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834275 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.001 local terms energy: -152.609769 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -530.568645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223509 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.002 local terms energy: -141.090524 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -526.896852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757089 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.015 local terms energy: -138.618871 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -519.487545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615574 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.001 local terms energy: -140.803379 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -506.000547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.000547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425582 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.002 local terms energy: -139.730812 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -498.943127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.264895 (E_RNA) where: Base-Base interactions energy: -367.362 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.003 local terms energy: -131.900110 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.753 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -568.526468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793472 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.003 local terms energy: -156.797998 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -564.149007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381567 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.001 local terms energy: -170.484537 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.233 (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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -545.320645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668098 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.001 local terms energy: -152.770482 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -550.475185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.475185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210988 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.577 local terms energy: -154.231910 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -534.204618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.834364 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.004 local terms energy: -146.961686 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -528.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.817222 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.041 local terms energy: -154.126352 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -532.015965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398925 (E_RNA) where: Base-Base interactions energy: -387.550 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.001 local terms energy: -145.258961 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -526.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251322 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.001 local terms energy: -139.585348 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -502.648103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.648103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.730289 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -136.617 Base-Backbone interact. energy: 0.995 local terms energy: -134.484830 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -47.117 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -503.212389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987477 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.046 local terms energy: -118.834594 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -570.820542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957220 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.583076 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -562.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656742 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.071 local terms energy: -168.204800 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -551.699872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960717 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.387895 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.261 (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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -539.268459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502854 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.001 local terms energy: -139.667187 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -552.122602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530458 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.001 local terms energy: -159.519799 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -540.386701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.857725 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.005 local terms energy: -145.556647 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -515.975176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.975176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.463665 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.350 local terms energy: -134.147650 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -513.437038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543850 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.002 local terms energy: -136.971721 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.940 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -513.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400377 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.002 local terms energy: -139.350342 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -501.716598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.716598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053269 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.053 local terms energy: -134.132041 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -568.252692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587092 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.294 local terms energy: -162.556485 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -562.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840338 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.894366 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -547.605169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919743 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.002 local terms energy: -155.171237 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.621 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -541.124972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413996 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.007 local terms energy: -147.576237 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -542.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196764 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -150.629 Base-Backbone interact. energy: 0.007 local terms energy: -156.100617 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -537.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573853 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.001 local terms energy: -147.984175 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.325702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987495 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.639 local terms energy: -151.654945 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -510.923234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.923234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402236 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.010 local terms energy: -138.225356 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -515.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859744 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.016 local terms energy: -135.057265 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -46.636 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -515.674429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816910 (E_RNA) where: Base-Base interactions energy: -379.470 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.087 local terms energy: -136.259166 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -47.097 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -569.254978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424550 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.003 local terms energy: -164.868269 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -563.565998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695879 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.002 local terms energy: -152.338750 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -553.559076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719798 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.001 local terms energy: -159.000327 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.646 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -556.164679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.512165 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.007 local terms energy: -152.902088 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -534.355022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626735 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.042 local terms energy: -148.337563 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -536.149282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545895 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.621 local terms energy: -152.524800 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.754 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -512.292655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.867440 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.058 local terms energy: -143.910609 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -512.499671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.104037 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.059 local terms energy: -138.652917 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -508.479594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159295 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.006 local terms energy: -126.188726 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -489.878779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394375 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.001 local terms energy: -134.845550 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -44.267 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -565.993787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253353 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.001 local terms energy: -169.068717 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.373 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -565.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391034 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.107137 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -562.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552108 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.059505 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.459 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -550.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098856 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.022 local terms energy: -153.960997 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.897 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -547.671202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947687 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.005 local terms energy: -143.066153 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.722569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597779 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.013 local terms energy: -145.385768 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -520.286054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015174 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.019 local terms energy: -142.112567 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -48.136 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: 396 Temperature: 1.250000 Total energy: -504.885508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452920 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.025 local terms energy: -128.496459 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -504.144511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378857 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.002 local terms energy: -122.080975 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -46.628 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -491.122703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777472 (E_RNA) where: Base-Base interactions energy: -358.995 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.004 local terms energy: -132.778874 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -557.150642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354756 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.003 local terms energy: -158.194151 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -565.530916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733850 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.016 local terms energy: -160.550183 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.066 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -556.735597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055664 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.002 local terms energy: -157.795926 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -550.673232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038596 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.122 local terms energy: -154.582357 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.689 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -545.228314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.553215 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.007 local terms energy: -153.766732 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.974 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -527.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368671 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.251 local terms energy: -140.058135 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -529.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430449 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.002 local terms energy: -146.153897 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.860 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -508.245485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.245485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.018664 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.624 local terms energy: -149.453720 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.204 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -505.014690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922426 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.087 local terms energy: -139.125057 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -501.743692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.743692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290223 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.005 local terms energy: -141.110139 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.198 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -567.265673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686033 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.123 local terms energy: -163.358441 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -556.164850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234196 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.001 local terms energy: -157.200993 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -560.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359920 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.006 local terms energy: -165.417045 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -553.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477745 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.007 local terms energy: -164.570878 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.556 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -550.385934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666281 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.004 local terms energy: -155.305161 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -532.294264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124491 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.029 local terms energy: -147.049525 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -519.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485687 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.024 local terms energy: -130.718812 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -508.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067757 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.007 local terms energy: -143.321774 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -522.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.731295 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.050 local terms energy: -139.798265 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -477.935825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.064484 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.023 local terms energy: -115.275143 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -577.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346840 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.003 local terms energy: -169.025737 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -559.181807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410363 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.242 local terms energy: -154.171086 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.106 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -553.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424375 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.281643 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.381 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -547.753908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988289 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.281 local terms energy: -160.217467 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -530.145808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.452565 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.003 local terms energy: -145.530220 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -45.530 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -529.036447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395949 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -151.801 Base-Backbone interact. energy: 1.423 local terms energy: -139.057686 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -514.147715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834530 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.169 local terms energy: -139.571122 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -509.282188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808505 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.128 local terms energy: -141.191533 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -514.961617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.961617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706999 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.593 local terms energy: -145.634402 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.435 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -493.489522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362406 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.028 local terms energy: -136.458610 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -567.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603442 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.039 local terms energy: -166.429365 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -563.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737323 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.002 local terms energy: -156.760677 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -552.816321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954851 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.003 local terms energy: -155.149124 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -556.781878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253417 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.005 local terms energy: -164.568889 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -539.706416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169248 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.520 local terms energy: -140.610575 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.446 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: 400 Temperature: 1.150000 Total energy: -537.406626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645212 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.001 local terms energy: -144.609594 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -527.663594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.663594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584150 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.001 local terms energy: -141.458632 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -508.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258975 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.005 local terms energy: -139.559504 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.492 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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -512.691301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217986 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.002 local terms energy: -139.874932 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -493.228823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641748 (E_RNA) where: Base-Base interactions energy: -351.149 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.104 local terms energy: -142.388597 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -572.962504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529538 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.002 local terms energy: -163.807645 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.759 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: 401 Temperature: 0.950000 Total energy: -558.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163659 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.000 local terms energy: -166.682168 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -559.750431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148138 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.123 local terms energy: -164.519552 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -556.994593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.673141 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.123 local terms energy: -160.476417 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.649 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -543.438756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.438756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045615 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.004 local terms energy: -156.842324 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.196 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -540.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496303 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.122 local terms energy: -154.494568 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -510.216741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.216741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354653 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.000 local terms energy: -137.484310 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.829538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325601 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -142.995 Base-Backbone interact. energy: 1.096 local terms energy: -142.594679 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -502.805285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120104 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.243 local terms energy: -130.828013 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -46.514 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -484.848695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802321 (E_RNA) where: Base-Base interactions energy: -354.409 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.240 local terms energy: -131.262518 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -575.371202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574779 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.005 local terms energy: -162.214693 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -570.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624127 (E_RNA) where: Base-Base interactions energy: -412.137 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.003 local terms energy: -158.484730 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -563.424012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608740 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.004 local terms energy: -163.115336 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -553.864597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188525 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.005 local terms energy: -157.573901 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.533 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -546.117366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437537 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.001 local terms energy: -149.459897 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -527.488747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004431 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -143.534 Base-Backbone interact. energy: 0.967 local terms energy: -144.869272 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -531.902224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.902224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492200 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.001 local terms energy: -150.234352 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -49.432 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -516.202492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993431 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.949927 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -476.556233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478540 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -119.038 Base-Backbone interact. energy: 0.601 local terms energy: -134.306637 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -502.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155577 (E_RNA) where: Base-Base interactions energy: -386.344 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.003 local terms energy: -116.808510 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -569.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925343 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.440532 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -559.559282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057752 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.002 local terms energy: -159.635085 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -562.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.002530 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.002 local terms energy: -165.666977 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.765 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -535.720156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867538 (E_RNA) where: Base-Base interactions energy: -388.369 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.001 local terms energy: -151.043019 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -538.861787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.043230 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.042 local terms energy: -148.688169 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -536.988451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456182 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.001 local terms energy: -152.995192 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -536.303091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.726683 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.587 local terms energy: -146.766480 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.496 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -507.014696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065481 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.154 local terms energy: -138.760548 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.638 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -488.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.124713 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.329 local terms energy: -126.061198 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -498.137304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.137304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432811 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.009 local terms energy: -117.524911 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -575.630962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.630962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793858 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.002 local terms energy: -162.137785 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -568.007618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198106 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.123 local terms energy: -159.718084 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.629 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -562.038266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532287 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.011 local terms energy: -158.898148 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -554.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040690 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.127 local terms energy: -155.181354 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -547.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358663 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.001 local terms energy: -153.276241 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -529.881379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380611 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -152.986 Base-Backbone interact. energy: 0.248 local terms energy: -146.440357 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -526.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633631 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.001 local terms energy: -143.462302 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.564 (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: 404 Temperature: 1.250000 Total energy: -526.513635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976422 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.219 local terms energy: -145.965285 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.854 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -493.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.691920 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -135.777 Base-Backbone interact. energy: 0.297 local terms energy: -131.629043 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -502.259766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896767 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.182 local terms energy: -138.786547 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -570.503669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671219 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.017 local terms energy: -161.250181 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.233 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -568.495640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680690 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.123947 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -52.208 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -558.803524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340043 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.010 local terms energy: -159.407704 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.871 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -555.751729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835833 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.007 local terms energy: -160.047539 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -544.377970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625771 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.001 local terms energy: -151.348032 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.996 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -535.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592573 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.020 local terms energy: -156.964539 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -528.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814532 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.052 local terms energy: -149.164084 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -501.617901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.617901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812467 (E_RNA) where: Base-Base interactions energy: -365.485 where: short stacking energy: -131.184 Base-Backbone interact. energy: -0.210 local terms energy: -136.117599 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -40.914 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -521.888392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081179 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.258 local terms energy: -133.221410 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.608 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -456.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.901243 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.009 local terms energy: -116.726041 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -41.905 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -568.051222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442735 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.004 local terms energy: -154.995255 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.591 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -559.246725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591335 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.001 local terms energy: -163.634886 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.317 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -554.428795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593516 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.000 local terms energy: -156.637992 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.822 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -547.822004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.382919 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.594 local terms energy: -154.429818 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -548.656585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011097 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.001 local terms energy: -152.624988 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -544.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698248 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.016 local terms energy: -156.776959 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.178 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -526.089343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553312 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.002 local terms energy: -137.859631 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -49.561 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -499.175482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.175482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067100 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.235 local terms energy: -148.264101 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -516.077473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.077473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.386835 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.012 local terms energy: -138.932329 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -485.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415582 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.655 local terms energy: -127.345138 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -570.143323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691963 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.004 local terms energy: -162.859453 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.549 (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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -567.383511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779982 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.042 local terms energy: -162.541649 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -558.587800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089762 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.185820 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -543.481645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995709 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.195953 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.190 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -554.989660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802635 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.042 local terms energy: -152.209617 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -541.079025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727644 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.002 local terms energy: -151.081519 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -534.514712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994284 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.010 local terms energy: -144.830367 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.768 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -517.774816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372273 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.001 local terms energy: -142.161533 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -492.643375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162548 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.433 local terms energy: -142.116949 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -480.866782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.866782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.486186 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.468 local terms energy: -126.852777 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -571.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071708 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.003 local terms energy: -172.629696 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -560.026114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305636 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -154.152 Base-Backbone interact. energy: 0.183 local terms energy: -153.893332 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.707 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -552.368251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731542 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.010 local terms energy: -163.811786 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.402 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.506157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830050 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.165 local terms energy: -152.160533 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.172 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -538.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.753150 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.637 local terms energy: -153.121189 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.843 (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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -543.130872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417245 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.525370 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -539.580039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219346 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.002 local terms energy: -164.145700 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -525.264591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.990273 (E_RNA) where: Base-Base interactions energy: -375.013 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.010 local terms energy: -151.966636 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -489.599904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579137 (E_RNA) where: Base-Base interactions energy: -358.000 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.190 local terms energy: -132.388816 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -467.014128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.014128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.601728 (E_RNA) where: Base-Base interactions energy: -343.285 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.309 local terms energy: -128.007791 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 4.588 (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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -574.828630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603596 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.001 local terms energy: -168.263807 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -564.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078290 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.640 local terms energy: -155.792129 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -557.992469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438010 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.001 local terms energy: -162.649948 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.236 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -545.463880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188683 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.123 local terms energy: -155.271883 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -543.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.628800 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -146.312 Base-Backbone interact. energy: -0.005 local terms energy: -158.165160 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -545.161588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.161588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286786 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.005 local terms energy: -152.888832 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -527.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.894625 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.211 local terms energy: -154.093417 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -51.287 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -477.345107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.989279 (E_RNA) where: Base-Base interactions energy: -343.755 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.052 local terms energy: -135.946826 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -539.205885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990648 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.122 local terms energy: -150.765218 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.693 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -492.839336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.839336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.709221 (E_RNA) where: Base-Base interactions energy: -373.864 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.042 local terms energy: -119.803351 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -573.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559116 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.042 local terms energy: -163.633373 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -565.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450263 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.001 local terms energy: -164.068520 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.563 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -561.451955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515490 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.004 local terms energy: -162.854254 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -552.004963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407433 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.002 local terms energy: -151.495113 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -537.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338414 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.088 local terms energy: -141.085103 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -46.028 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -523.449613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774294 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.003 local terms energy: -144.211001 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -522.714836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812516 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.718 local terms energy: -147.519439 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -530.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205093 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.001 local terms energy: -146.537344 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -532.662704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265721 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.000 local terms energy: -153.216387 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.299 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -489.627521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.479880 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.232 local terms energy: -134.324036 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -565.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132242 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.470430 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -566.676353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872739 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.044 local terms energy: -166.960861 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.706 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: 411 Temperature: 1.000000 Total energy: -557.491612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047392 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.007 local terms energy: -158.224273 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -556.689796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318143 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.165013 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.274 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -554.362620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.362620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525557 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.000 local terms energy: -159.279583 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -503.012382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272916 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -133.423 Base-Backbone interact. energy: -1.005 local terms energy: -149.979515 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -522.406793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.406793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815023 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.001 local terms energy: -141.392999 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -529.580045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.580045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056984 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.001 local terms energy: -150.403945 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -52.092 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -523.523865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829276 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.003 local terms energy: -147.615108 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.307 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -483.813531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.813531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746125 (E_RNA) where: Base-Base interactions energy: -349.424 where: short stacking energy: -136.864 Base-Backbone interact. energy: 1.274 local terms energy: -138.701809 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -581.440929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633768 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.000 local terms energy: -168.257941 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -563.075430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889975 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.002 local terms energy: -160.650436 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.859 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -551.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108751 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.042 local terms energy: -162.247834 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -548.054935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153159 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.246 local terms energy: -148.890962 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -543.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423090 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.001 local terms energy: -149.979545 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.916 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -513.960658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.960658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.607915 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.186 local terms energy: -132.988409 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -520.573178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.573178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866127 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.003 local terms energy: -145.108748 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -516.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503187 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.001 local terms energy: -140.941989 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -479.263059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758007 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -127.191 Base-Backbone interact. energy: -0.234 local terms energy: -116.768529 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -514.232220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757787 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.001 local terms energy: -150.761547 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -575.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424770 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -170.763351 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.894 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -561.169808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.848101 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.004 local terms energy: -160.734267 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -563.417378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852684 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.053 local terms energy: -162.881213 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -550.497639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007317 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.002 local terms energy: -157.364771 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.978 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -550.764106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096867 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.016 local terms energy: -156.534119 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -528.727985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.090269 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.119 local terms energy: -141.518676 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.344 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: 413 Temperature: 1.200000 Total energy: -503.138416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000777 (E_RNA) where: Base-Base interactions energy: -363.214 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.543 local terms energy: -141.243609 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 1.862 (S_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: 413 Temperature: 1.250000 Total energy: -527.648497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762459 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.012 local terms energy: -151.393353 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -474.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.023083 (E_RNA) where: Base-Base interactions energy: -345.967 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.572 local terms energy: -131.041694 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -507.290050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.290050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928562 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.140 local terms energy: -135.086502 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -575.580161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347205 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.001 local terms energy: -166.890428 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -561.590731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704877 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.588 local terms energy: -163.478516 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -564.332590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646740 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.122 local terms energy: -154.221311 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -546.772373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064868 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.003 local terms energy: -146.803817 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -546.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539476 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.043 local terms energy: -155.741718 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -533.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670839 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.001 local terms energy: -138.683092 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -529.456004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.456004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818532 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.578 local terms energy: -151.437885 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -499.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.700570 (E_RNA) where: Base-Base interactions energy: -370.680 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.293 local terms energy: -128.728225 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -485.091333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927962 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.177 local terms energy: -135.484971 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -479.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801579 (E_RNA) where: Base-Base interactions energy: -353.676 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.064 local terms energy: -126.061828 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -578.886646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085815 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.005 local terms energy: -167.556996 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.447 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -573.683768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084883 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.000 local terms energy: -159.954792 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -553.854943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216977 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.005 local terms energy: -153.299900 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.222 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -554.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954920 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.021 local terms energy: -156.306383 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.544 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -542.675885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681745 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.030919 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -536.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459403 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.001 local terms energy: -148.801921 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -538.121118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.238436 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.044 local terms energy: -159.085371 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.023 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -485.943446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.943446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.382315 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.501 local terms energy: -141.448797 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -479.806957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973528 (E_RNA) where: Base-Base interactions energy: -356.833 where: short stacking energy: -123.999 Base-Backbone interact. energy: 2.470 local terms energy: -127.610439 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -41.340 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -489.332445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.332445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320251 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.115 local terms energy: -128.786639 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -41.709 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -570.884752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975805 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.003 local terms energy: -159.933710 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -574.657305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024387 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.003 local terms energy: -174.836405 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.866 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -562.745732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313135 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.603801 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -553.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109029 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.002 local terms energy: -157.599899 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -553.427881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166571 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.004 local terms energy: -164.845672 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -532.386769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.905395 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.002 local terms energy: -147.460578 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -529.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303317 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.599 local terms energy: -153.010979 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -487.028316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.648103 (E_RNA) where: Base-Base interactions energy: -352.294 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.300 local terms energy: -135.053597 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -477.498992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410126 (E_RNA) where: Base-Base interactions energy: -362.722 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.258 local terms energy: -115.430396 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -39.153 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -486.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633863 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.003 local terms energy: -124.761725 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.961 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -565.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674734 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.003 local terms energy: -158.281393 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.300 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -571.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931796 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.002 local terms energy: -157.916227 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.489 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -569.877377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085282 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.123 local terms energy: -159.398767 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -549.554775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927286 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.150 local terms energy: -149.355317 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.572 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -543.635657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935332 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.284 local terms energy: -152.039698 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -541.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868211 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.031 local terms energy: -152.168426 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -522.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299881 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.635 local terms energy: -149.020687 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -491.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914492 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.337 local terms energy: -134.341909 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -485.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.330802 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -131.188 Base-Backbone interact. energy: 0.055 local terms energy: -125.944939 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -509.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539291 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -144.809 Base-Backbone interact. energy: 1.977 local terms energy: -131.448283 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -565.122417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.343739 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.003 local terms energy: -161.467491 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.293 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -569.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723018 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.008 local terms energy: -158.623314 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.546 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: 418 Temperature: 1.000000 Total energy: -560.610453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016585 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.172 local terms energy: -155.720024 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -548.308775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435061 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.002 local terms energy: -153.746309 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -545.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.416207 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.086 local terms energy: -151.225744 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -540.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.180061 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.003 local terms energy: -142.585805 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -510.873725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270790 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.176 local terms energy: -131.964398 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -513.998164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.649064 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.005 local terms energy: -147.599624 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -513.254047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.538470 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.123 local terms energy: -144.078907 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -471.072564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.072564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.476838 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.465 local terms energy: -140.777966 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -566.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590537 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.007 local terms energy: -162.094996 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.476 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -563.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831471 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.001 local terms energy: -166.167168 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -561.896105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.896105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378618 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.042 local terms energy: -160.145783 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -553.725903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161049 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.002 local terms energy: -157.161143 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -537.689600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584613 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.001 local terms energy: -155.042540 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -46.401 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -536.071495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397471 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.003 local terms energy: -140.567054 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -501.581410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.904221 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.038 local terms energy: -140.076730 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -517.507357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962505 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -141.902 Base-Backbone interact. energy: 0.559 local terms energy: -141.913722 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.014472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.014472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.575542 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.135 local terms energy: -146.325671 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -49.070 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -454.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.004097 (E_RNA) where: Base-Base interactions energy: -332.311 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.400 local terms energy: -123.293660 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -566.292386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621690 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.000 local terms energy: -160.308065 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -566.315232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808910 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.587 local terms energy: -161.756503 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.053 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -553.670447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298576 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.000 local terms energy: -165.402903 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.596 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -561.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687398 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.000 local terms energy: -162.535614 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -541.478196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716866 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.003 local terms energy: -147.732202 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -519.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257074 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -139.536 Base-Backbone interact. energy: 1.682 local terms energy: -153.564688 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -46.726 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -545.781522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210517 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.005 local terms energy: -147.361274 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -494.844633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.844633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716817 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.086 local terms energy: -126.209423 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -501.479348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.479348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.052069 (E_RNA) where: Base-Base interactions energy: -370.550 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.226 local terms energy: -131.276010 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -48.365 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -450.485863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.959552 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.080 local terms energy: -120.753484 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.059 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -567.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419220 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.942963 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -51.810 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -568.570619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966080 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.007 local terms energy: -167.576935 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.883 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.481338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.829831 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.149 local terms energy: -147.910645 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -553.578810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.578810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146595 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.314 local terms energy: -146.334557 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -541.198625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647530 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.009 local terms energy: -145.439209 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.919 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -536.742711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979944 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.001 local terms energy: -142.342808 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -512.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059002 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.148 local terms energy: -136.283923 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.337 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -522.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185282 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.001 local terms energy: -144.899768 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.085 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -478.878420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.878420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.047054 (E_RNA) where: Base-Base interactions energy: -346.053 where: short stacking energy: -122.273 Base-Backbone interact. energy: -0.180 local terms energy: -134.814499 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -452.841803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399865 (E_RNA) where: Base-Base interactions energy: -340.989 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.412 local terms energy: -113.998762 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -563.979376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691409 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.005 local terms energy: -165.566650 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -567.472789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466629 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.698 local terms energy: -168.932266 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -52.491 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -552.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191012 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.238 local terms energy: -152.986188 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -545.190033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871112 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.008 local terms energy: -148.347384 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.686 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -544.270856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995476 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.406 local terms energy: -139.449195 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.041 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -529.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101293 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.004 local terms energy: -146.088126 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -523.853822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.853822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.123962 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.006 local terms energy: -142.553862 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -518.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.744671 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.059 local terms energy: -145.670842 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.446 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -451.924179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.924179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.108815 (E_RNA) where: Base-Base interactions energy: -335.057 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.055 local terms energy: -118.996705 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -455.787731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.787731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.789415 (E_RNA) where: Base-Base interactions energy: -331.843 where: short stacking energy: -126.904 Base-Backbone interact. energy: 0.826 local terms energy: -129.773015 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 5.002 (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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -570.613090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829531 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.004 local terms energy: -164.175932 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.496 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -564.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516548 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.436457 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -555.725181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127576 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.004 local terms energy: -160.144867 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -541.326757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.725417 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.001 local terms energy: -154.729264 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -538.353545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596178 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.008 local terms energy: -144.478933 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.925 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -519.478460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.783793 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.252 local terms energy: -128.839322 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -516.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664384 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.001 local terms energy: -127.652392 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -523.459231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.978113 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.002 local terms energy: -151.280367 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -459.830068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.965299 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.245 local terms energy: -119.392686 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -450.019903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488994 (E_RNA) where: Base-Base interactions energy: -333.590 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.645 local terms energy: -118.254100 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -570.324253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430198 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.002 local terms energy: -159.908173 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.526 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -556.952105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493440 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.000 local terms energy: -156.702041 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -553.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.841347 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.003 local terms energy: -158.185610 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -557.063444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257438 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.247040 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -542.617305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777682 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.161 local terms energy: -146.973608 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -536.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122828 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.002 local terms energy: -166.157457 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -521.964510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434451 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.021 local terms energy: -141.016641 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.757 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: 424 Temperature: 1.250000 Total energy: -512.480691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.417287 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.001 local terms energy: -142.025008 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -444.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302371 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.319 local terms energy: -102.272710 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -451.902260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194990 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.579 local terms energy: -132.644010 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -567.613209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982077 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.905502 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -562.575645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767506 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.143118 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -560.281465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552515 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.053 local terms energy: -169.372082 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -553.549514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643254 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.018 local terms energy: -155.000438 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.446 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -544.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518063 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.003 local terms energy: -148.471236 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -539.158894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303700 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.003 local terms energy: -146.472110 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -528.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051494 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.038 local terms energy: -149.140091 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.071 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -514.617535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540646 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.001 local terms energy: -140.930610 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -48.900 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -455.259599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.259599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351222 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -124.896 Base-Backbone interact. energy: 0.418 local terms energy: -107.925406 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -443.930665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.930665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469121 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -120.369 Base-Backbone interact. energy: 0.958 local terms energy: -123.405760 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -571.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978202 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -170.984876 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -558.901620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.901620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213811 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.004 local terms energy: -161.998872 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -558.278850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801750 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.006 local terms energy: -161.490596 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074032 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.002 local terms energy: -168.155614 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -554.493514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783925 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.001 local terms energy: -155.181679 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -519.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558318 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.294 local terms energy: -141.146519 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -533.463020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.463020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972448 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.313 local terms energy: -143.813483 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -533.887363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195945 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.083 local terms energy: -133.528200 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -51.670 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -419.113937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.113937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.381268 (E_RNA) where: Base-Base interactions energy: -316.162 where: short stacking energy: -102.912 Base-Backbone interact. energy: 0.424 local terms energy: -105.643414 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -445.089881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722231 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.116 local terms energy: -130.124321 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -572.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267795 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.000 local terms energy: -163.168149 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.903 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: 427 Temperature: 0.950000 Total energy: -564.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754030 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.000 local terms energy: -160.074632 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -557.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859929 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -153.429 Base-Backbone interact. energy: 1.053 local terms energy: -157.521558 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -545.004447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408021 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.003 local terms energy: -153.752890 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -556.079420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593271 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.280 local terms energy: -150.759142 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -522.766040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982420 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.002 local terms energy: -136.439111 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -526.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382518 (E_RNA) where: Base-Base interactions energy: -390.136 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.002 local terms energy: -137.244147 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -522.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194100 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.003 local terms energy: -135.381928 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -482.307317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.307080 (E_RNA) where: Base-Base interactions energy: -351.933 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.337 local terms energy: -134.036995 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -429.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.387403 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.203 local terms energy: -105.605939 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -579.244393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436252 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.165 local terms energy: -173.000280 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -558.330492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296629 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.010 local terms energy: -169.555969 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.480 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -543.644018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.181231 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.003 local terms energy: -152.555606 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.060 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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -550.475938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.475938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338903 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.056 local terms energy: -157.762357 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -547.306248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050267 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.010 local terms energy: -155.472541 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -516.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235513 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.021 local terms energy: -135.482284 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -44.120 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -542.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525345 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.001 local terms energy: -157.723283 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.889 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -520.960634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.960634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.484271 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.002 local terms energy: -136.596254 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -471.391008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.558392 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.653 local terms energy: -139.915069 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -447.924989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.004566 (E_RNA) where: Base-Base interactions energy: -325.274 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.367 local terms energy: -126.363597 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -576.330458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583088 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.000 local terms energy: -162.758414 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.662 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -547.052038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389634 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.005 local terms energy: -151.460314 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -562.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094599 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.285 local terms energy: -160.999420 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -549.384037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.801923 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.003 local terms energy: -157.028141 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -547.058302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265741 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.020 local terms energy: -150.350989 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.792 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -533.266846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.151908 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.212 local terms energy: -146.912393 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -518.897012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320553 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.085 local terms energy: -132.950248 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -47.797 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -480.732376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.732376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327730 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.173 local terms energy: -127.912456 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.595 (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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -499.418533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031429 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.226 local terms energy: -135.991789 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -436.899548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.899548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.120503 (E_RNA) where: Base-Base interactions energy: -313.743 where: short stacking energy: -113.348 Base-Backbone interact. energy: 0.525 local terms energy: -132.520020 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -570.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826104 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.001 local terms energy: -169.132688 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -538.295910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569862 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.002 local terms energy: -150.622106 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -45.772 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.732621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971917 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.003 local terms energy: -150.808501 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -52.223 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -556.763789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861448 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.912754 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -541.579457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014108 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.021 local terms energy: -153.785927 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.749 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -531.493134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250432 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.598 local terms energy: -154.439275 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -520.624757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.624757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234638 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.005 local terms energy: -143.762602 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -478.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128213 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.627 local terms energy: -123.440468 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -510.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251768 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.032 local terms energy: -133.066320 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -413.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.335758 (E_RNA) where: Base-Base interactions energy: -304.963 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.539 local terms energy: -115.833827 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -575.509400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881931 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.000 local terms energy: -168.223674 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -561.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729555 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.003 local terms energy: -161.382877 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -540.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595370 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.194 local terms energy: -149.636126 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.940 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -554.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716568 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.284 local terms energy: -160.210484 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.659 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -549.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943878 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.042 local terms energy: -155.728284 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -540.280025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902675 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.003 local terms energy: -142.492156 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.233 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -531.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684190 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.118 local terms energy: -149.411782 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.706 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -516.217969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045347 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.009 local terms energy: -146.546645 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -469.978342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.978342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.082375 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.971 local terms energy: -117.701800 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -392.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477424 (E_RNA) where: Base-Base interactions energy: -294.743 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.187 local terms energy: -110.547158 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 13.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -573.118338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377528 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.001 local terms energy: -161.346979 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -570.409917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630682 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.290 local terms energy: -169.387785 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -553.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861772 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.003 local terms energy: -159.038470 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.583 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: 432 Temperature: 1.050000 Total energy: -537.660546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.816255 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.004 local terms energy: -150.893629 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -548.953374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287874 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.217 local terms energy: -154.351430 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -541.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846698 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.280 local terms energy: -150.363857 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -48.039 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: 432 Temperature: 1.200000 Total energy: -528.406458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269759 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.025 local terms energy: -139.981357 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -528.569369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830248 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.319407 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -438.141137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.141137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.220342 (E_RNA) where: Base-Base interactions energy: -334.859 where: short stacking energy: -110.383 Base-Backbone interact. energy: 0.522 local terms energy: -106.521808 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -413.074723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.641006 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -106.031 Base-Backbone interact. energy: 0.715 local terms energy: -114.942748 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -573.591154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720385 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.409888 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -564.910955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482409 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.239 local terms energy: -163.284732 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.047 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -566.988978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174068 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.000 local terms energy: -161.286163 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -557.312338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820106 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.002 local terms energy: -155.720351 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.101 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -540.855020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213463 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.123 local terms energy: -152.652251 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -536.920871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157003 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.292 local terms energy: -148.982842 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -524.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359262 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.004 local terms energy: -143.213430 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.774 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -470.181101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.689766 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.128 local terms energy: -127.270631 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.489 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -517.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374251 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -142.391 Base-Backbone interact. energy: -1.269 local terms energy: -147.820988 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.165 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -411.824846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.824846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.137471 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -109.995 Base-Backbone interact. energy: 0.480 local terms energy: -128.063729 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -568.124029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295245 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.006 local terms energy: -163.122495 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -556.980731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537347 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.028 local terms energy: -159.044920 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.464 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -560.989350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394043 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.001 local terms energy: -163.233466 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.890 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -552.129019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408901 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.002 local terms energy: -149.787955 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 1.280 (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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -547.104564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.724667 (E_RNA) where: Base-Base interactions energy: -388.804 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.020 local terms energy: -159.052951 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -552.057352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482218 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.854579 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -51.586 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -525.986264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146131 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.280 local terms energy: -143.512566 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -488.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121646 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.333 local terms energy: -132.543526 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -44.173 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -531.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852419 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.003 local terms energy: -151.100359 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -451.032476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.032476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.664054 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -122.728 Base-Backbone interact. energy: 1.949 local terms energy: -107.443447 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -38.346 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -569.493534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732311 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.000 local terms energy: -163.066347 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.695 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -568.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826650 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.084 local terms energy: -162.494402 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -541.217602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592345 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.113 local terms energy: -154.555684 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -543.910276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294882 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.576 local terms energy: -155.995836 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -538.267686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813474 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.014 local terms energy: -145.132610 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -535.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023245 (E_RNA) where: Base-Base interactions energy: -382.150 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.004 local terms energy: -153.869582 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -535.851739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393492 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.241 local terms energy: -144.949956 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -528.222986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604364 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.002 local terms energy: -152.441960 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -486.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.418892 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.404 local terms energy: -126.369807 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -450.452987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.452987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.319154 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.523 local terms energy: -122.672596 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -567.118556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401412 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.002 local terms energy: -164.254568 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -563.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882374 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.239 local terms energy: -157.608528 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -555.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888809 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.325203 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -530.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.901489 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.015 local terms energy: -139.537166 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -550.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987810 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.005 local terms energy: -155.116687 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -538.012327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559598 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.001 local terms energy: -153.259443 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.418 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -542.591443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773106 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.001 local terms energy: -146.361202 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -516.167744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444966 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.001 local terms energy: -145.945677 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -487.620012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.620012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.252141 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.001 local terms energy: -138.888151 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -449.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.945219 (E_RNA) where: Base-Base interactions energy: -329.218 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.585 local terms energy: -123.310644 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -577.681759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225755 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.042 local terms energy: -171.017094 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -563.029734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213067 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.001 local terms energy: -160.557888 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.837 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -554.310319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638768 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.011 local terms energy: -158.996181 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -549.754042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088777 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.000 local terms energy: -161.343630 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -533.668569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505841 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.349 local terms energy: -151.170517 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -540.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537564 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.290 local terms energy: -145.815796 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -527.330605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884412 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.012 local terms energy: -145.300044 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -50.804 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -475.270157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.182545 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.004 local terms energy: -132.428764 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -515.716333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517425 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.001 local terms energy: -138.118594 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.968 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -440.541479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.183428 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.097 local terms energy: -123.944233 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.961 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -572.447148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951743 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.048 local terms energy: -170.127348 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -52.331 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -565.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791924 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.001 local terms energy: -159.354411 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -567.691106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159782 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.004 local terms energy: -163.891775 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.451 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: 438 Temperature: 1.050000 Total energy: -546.887333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159938 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.004 local terms energy: -162.766568 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -539.906111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134271 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.002 local terms energy: -153.294078 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -528.754959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459737 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.063 local terms energy: -138.293413 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -529.676044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971869 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.200 local terms energy: -149.207645 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -479.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673123 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.160 local terms energy: -134.636606 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -509.064793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.639199 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.011 local terms energy: -141.628214 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -43.860 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -462.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377362 (E_RNA) where: Base-Base interactions energy: -342.152 where: short stacking energy: -117.172 Base-Backbone interact. energy: 0.098 local terms energy: -122.322822 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -574.551374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.551374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203094 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.004 local terms energy: -163.667423 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.217 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -565.572646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960186 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.002 local terms energy: -158.691465 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -558.621846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988081 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.608 local terms energy: -159.838452 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -555.402884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706892 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.042 local terms energy: -152.249521 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -544.355730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845442 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -151.997 Base-Backbone interact. energy: 0.283 local terms energy: -157.661771 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -535.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784861 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.167 local terms energy: -142.804734 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.152 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -528.103110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.103110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509188 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.003 local terms energy: -146.081191 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.329 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -516.454921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.454921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879446 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.519 local terms energy: -140.477241 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -456.202785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.880884 (E_RNA) where: Base-Base interactions energy: -338.487 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.070 local terms energy: -121.323794 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -442.104559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.308479 (E_RNA) where: Base-Base interactions energy: -322.437 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.442 local terms energy: -124.429495 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -572.852549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038216 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.364850 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -563.344440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995612 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.000 local terms energy: -158.820572 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.388 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -551.293208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701962 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.794288 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -548.379197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136926 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.958817 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.128 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -548.390491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692057 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.004 local terms energy: -159.882413 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.680595 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.020 local terms energy: -148.309358 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -530.529758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.529758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870102 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.123 local terms energy: -142.368261 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -47.044 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -524.836714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046279 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.136 local terms energy: -150.329443 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.759 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -440.434966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.434966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.043771 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.691 local terms energy: -121.038154 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -445.935118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.935118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.383889 (E_RNA) where: Base-Base interactions energy: -352.465 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.244 local terms energy: -99.213951 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -6.434 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -571.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056970 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.171906 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.983 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -563.516430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806064 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.011 local terms energy: -164.104583 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -553.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899796 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.042 local terms energy: -149.225953 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -557.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032292 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.009 local terms energy: -150.207528 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -536.145135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365575 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.013 local terms energy: -142.610052 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -535.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654957 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.004 local terms energy: -143.653226 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -531.937778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.578156 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.296 local terms energy: -141.806590 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -517.222715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.222715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907701 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.006 local terms energy: -129.472513 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -458.875730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.875730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397213 (E_RNA) where: Base-Base interactions energy: -338.597 where: short stacking energy: -120.363 Base-Backbone interact. energy: 2.061 local terms energy: -124.860964 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 2.521 (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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -435.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.346447 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.686 local terms energy: -105.420798 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -36.448 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -568.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422245 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.539301 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.824 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -567.994246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271173 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.123 local terms energy: -164.892407 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -560.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.649955 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.828 local terms energy: -161.329327 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.252 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -546.019009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506497 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.024 local terms energy: -153.575994 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -49.085 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -543.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.540841 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.001 local terms energy: -157.302540 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.661 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.874042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162553 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.002 local terms energy: -150.617172 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.968 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -536.946042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374073 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.001 local terms energy: -137.396922 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -517.322094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727668 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.002 local terms energy: -143.063675 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -447.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414314 (E_RNA) where: Base-Base interactions energy: -329.214 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.400 local terms energy: -123.800678 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -434.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.063377 (E_RNA) where: Base-Base interactions energy: -334.427 where: short stacking energy: -120.785 Base-Backbone interact. energy: 1.240 local terms energy: -111.065695 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -572.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301339 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.000 local terms energy: -165.616746 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -586.065073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461366 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.042 local terms energy: -171.213322 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -558.622595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186155 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.004 local terms energy: -169.102176 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -52.426 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -546.739964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916482 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.009 local terms energy: -160.389674 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -554.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.098210 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.294 local terms energy: -159.052812 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -543.012639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936008 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.001 local terms energy: -154.928111 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -526.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.240286 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.009 local terms energy: -141.420354 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -524.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982712 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.005 local terms energy: -135.863489 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -475.496610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493954 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.100 local terms energy: -132.169907 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -424.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.969341 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.429 local terms energy: -116.113882 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -579.374990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616616 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -166.549273 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.784 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -564.515812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702459 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.781220 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -556.644624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913697 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.041 local terms energy: -155.762371 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.888 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -546.541279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837966 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.004 local terms energy: -140.865076 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -48.578 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -547.060057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.060057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351255 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.162 local terms energy: -139.151348 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -540.466117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710072 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.156 local terms energy: -156.231292 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -526.181034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788650 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.316 local terms energy: -148.263748 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.110 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -525.058078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766791 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.081 local terms energy: -139.209119 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -452.950535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.950535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377929 (E_RNA) where: Base-Base interactions energy: -330.811 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.167 local terms energy: -124.715213 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -402.282769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.282769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.236112 (E_RNA) where: Base-Base interactions energy: -299.039 where: short stacking energy: -110.308 Base-Backbone interact. energy: -2.152 local terms energy: -111.120726 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -574.334272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531975 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.001 local terms energy: -163.872878 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.823 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -565.000101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267794 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.290 local terms energy: -159.562423 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -558.436979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374828 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.289 local terms energy: -157.494334 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.525 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -546.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.576658 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.001 local terms energy: -154.224487 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -547.371998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905898 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.012 local terms energy: -162.228167 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -525.471454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.859010 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.001 local terms energy: -145.949452 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -515.359699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.942104 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.012 local terms energy: -149.863658 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -509.441789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009116 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.603 local terms energy: -133.110069 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -461.180256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.260919 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -119.934 Base-Backbone interact. energy: 1.850 local terms energy: -115.260064 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -400.531680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.329870 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -101.578 Base-Backbone interact. energy: 3.395 local terms energy: -113.332729 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -565.790350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894634 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.002 local terms energy: -156.612510 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -563.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.421402 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.001 local terms energy: -164.557721 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.741 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -558.456167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635449 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.000 local terms energy: -150.213884 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.135 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -542.058440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.058440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542039 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.156 local terms energy: -155.923830 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.713 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -544.496020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595873 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.001 local terms energy: -155.624062 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -540.704497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107458 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.014 local terms energy: -150.168539 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -518.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849853 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.032 local terms energy: -146.281067 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -501.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336064 (E_RNA) where: Base-Base interactions energy: -365.238 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.259 local terms energy: -136.839067 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -462.450104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679513 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -123.810 Base-Backbone interact. energy: 0.601 local terms energy: -132.634178 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -432.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.248323 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -114.842 Base-Backbone interact. energy: 1.130 local terms energy: -130.205121 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.620550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946396 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.041 local terms energy: -169.245985 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -559.360406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777708 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.042 local terms energy: -160.808299 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -555.872129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407907 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.073285 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.281 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -552.142861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378970 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.002 local terms energy: -141.741752 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.030 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -540.278466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631042 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.004 local terms energy: -147.043780 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -538.776535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573875 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -148.117 Base-Backbone interact. energy: -1.000 local terms energy: -157.360948 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -51.273 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -531.241564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084172 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.003 local terms energy: -142.637661 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -496.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.211950 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.075 local terms energy: -132.277076 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -44.665 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -452.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.315763 (E_RNA) where: Base-Base interactions energy: -330.914 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.007 local terms energy: -127.030213 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -441.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478240 (E_RNA) where: Base-Base interactions energy: -321.174 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.259 local terms energy: -124.044521 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -565.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639672 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.122 local terms energy: -156.415621 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.279 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -563.080713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504149 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.075 local terms energy: -153.438507 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -556.948407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208681 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -146.472127 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.527 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -557.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049190 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.005 local terms energy: -159.197845 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -535.526377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949452 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.003 local terms energy: -148.444418 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.331 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -537.758416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233253 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.048 local terms energy: -152.282952 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.512 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: 448 Temperature: 1.200000 Total energy: -514.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.059925 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.071 local terms energy: -138.239676 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -520.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.543815 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.165 local terms energy: -156.434877 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -424.300633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.300633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936723 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -111.930 Base-Backbone interact. energy: -1.658 local terms energy: -110.881218 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -454.599780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.447288 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -123.355 Base-Backbone interact. energy: 0.655 local terms energy: -127.010686 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -573.369740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595998 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.002 local terms energy: -168.721758 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -563.521060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701137 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.002 local terms energy: -157.334684 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.953 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: 449 Temperature: 1.000000 Total energy: -560.893051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462189 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.002 local terms energy: -162.767729 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -549.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980409 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.282 local terms energy: -151.409085 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -545.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869064 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.002 local terms energy: -151.092994 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -535.310878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.310878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656854 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.027 local terms energy: -143.140158 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.608 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -538.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467643 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.156 local terms energy: -153.518489 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -532.534466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.534466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.685081 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.010 local terms energy: -149.364515 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -424.589895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.589895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.135900 (E_RNA) where: Base-Base interactions energy: -311.860 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.508 local terms energy: -121.767146 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -441.239463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.239463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.543511 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.055 local terms energy: -125.783433 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -571.349692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.349692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523893 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.041 local terms energy: -163.486039 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -47.978 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -569.461720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698239 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.001 local terms energy: -166.716695 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.635 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: 450 Temperature: 1.000000 Total energy: -560.405820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728528 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.001 local terms energy: -157.788635 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.501 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -544.126500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261466 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.000 local terms energy: -149.948130 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.564 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -545.692665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198534 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.044 local terms energy: -155.989625 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -547.376310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839541 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.002 local terms energy: -148.860561 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -538.284162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.284162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733488 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.008 local terms energy: -150.346644 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -527.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520093 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.222 local terms energy: -139.041415 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -441.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199014 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.062 local terms energy: -127.484622 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -405.895594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.895594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.754991 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.919 local terms energy: -121.780460 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.438 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -576.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636466 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.002 local terms energy: -166.303988 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.088 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -565.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989376 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.002 local terms energy: -165.579068 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -558.103007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737830 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.163 local terms energy: -161.574331 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.447 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -555.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197827 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.013 local terms energy: -164.984886 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -526.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.174340 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.663 local terms energy: -141.069243 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -547.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556504 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.012 local terms energy: -170.651701 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -530.738418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591214 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.042 local terms energy: -148.365008 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -535.135431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.135431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622391 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.280 local terms energy: -153.258359 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -446.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.191038 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -123.658 Base-Backbone interact. energy: 0.534 local terms energy: -131.206552 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -399.182055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.578432 (E_RNA) where: Base-Base interactions energy: -276.452 where: short stacking energy: -99.881 Base-Backbone interact. energy: 0.113 local terms energy: -129.239713 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -31.111 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -570.825392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163427 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.446723 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.374 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -559.801235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595339 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -145.179 Base-Backbone interact. energy: 0.126 local terms energy: -169.004458 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.564 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -564.301360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381744 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.002 local terms energy: -161.163644 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -552.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255643 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.607 local terms energy: -160.791624 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.129 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -538.080504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439334 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.002 local terms energy: -154.192905 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -519.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264305 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.008 local terms energy: -145.096946 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -536.163154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458615 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.002 local terms energy: -135.895362 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.830 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -534.465154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.783187 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.023582 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -404.312235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.945796 (E_RNA) where: Base-Base interactions energy: -301.335 where: short stacking energy: -101.392 Base-Backbone interact. energy: 3.986 local terms energy: -117.856355 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -459.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807184 (E_RNA) where: Base-Base interactions energy: -335.014 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.057 local terms energy: -131.736111 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -568.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370623 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -160.095432 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -564.339631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803865 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.004 local terms energy: -161.012126 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -553.595963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678446 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.002 local terms energy: -153.874638 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -550.102704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379808 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.001 local terms energy: -153.249844 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.861 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -541.073684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327261 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.002 local terms energy: -148.024806 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -532.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120583 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.411 local terms energy: -147.025795 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -523.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948578 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.004 local terms energy: -141.252574 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -526.072455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.072455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206642 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.002 local terms energy: -150.714190 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.713 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -383.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769094 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.649 local terms energy: -117.309780 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -427.839809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.839809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.734183 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -106.612 Base-Backbone interact. energy: 1.977 local terms energy: -132.850688 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -574.543908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699444 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.000 local terms energy: -167.080262 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -565.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771834 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.003 local terms energy: -166.411421 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -560.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861313 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.005 local terms energy: -163.265915 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.684 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -542.552224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842426 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.001 local terms energy: -145.991864 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -535.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282883 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.037 local terms energy: -145.265712 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.486 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -543.489990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324509 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.575 local terms energy: -160.298489 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -517.308806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354084 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -145.959 Base-Backbone interact. energy: 2.053 local terms energy: -138.462581 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -526.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680697 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.008 local terms energy: -139.757378 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -45.490 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -451.234014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227412 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -115.051 Base-Backbone interact. energy: 3.975 local terms energy: -126.196312 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -386.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.953889 (E_RNA) where: Base-Base interactions energy: -270.366 where: short stacking energy: -104.880 Base-Backbone interact. energy: -0.648 local terms energy: -127.940475 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 12.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -572.337031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725089 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.295 local terms energy: -170.508138 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.499 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -565.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278668 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.001 local terms energy: -165.964345 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -566.826822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951989 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.000 local terms energy: -161.444203 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -549.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024934 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.921791 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -538.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232079 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.001 local terms energy: -147.980978 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -540.729667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.476270 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.608 local terms energy: -146.601445 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.708 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -533.283752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.283752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751607 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.002 local terms energy: -140.248654 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -524.715948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473581 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.001 local terms energy: -140.568164 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -442.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.536656 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -125.265 Base-Backbone interact. energy: 3.816 local terms energy: -111.651579 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -416.874633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.874633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.762083 (E_RNA) where: Base-Base interactions energy: -295.337 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.309 local terms energy: -130.116487 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -573.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209466 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.001 local terms energy: -161.746002 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -568.262906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652125 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.122 local terms energy: -170.582783 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -553.854642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279674 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.002 local terms energy: -157.221110 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.755 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -541.858468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.351518 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.016 local terms energy: -151.741912 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -544.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.264558 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.002 local terms energy: -154.519845 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -548.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322491 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.005 local terms energy: -153.551455 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -541.152418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886834 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.002 local terms energy: -151.236495 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -534.474473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923500 (E_RNA) where: Base-Base interactions energy: -380.030 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.006 local terms energy: -154.887329 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -467.669956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.669956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961018 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -122.731 Base-Backbone interact. energy: 1.573 local terms energy: -132.476050 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -424.457900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.457900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.101682 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.242 local terms energy: -127.328184 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 6.644 (S_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: 457 Temperature: 0.900000 Total energy: -566.064329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262759 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.575 local terms energy: -160.296745 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.225 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: 457 Temperature: 0.950000 Total energy: -565.547143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677193 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.003 local terms energy: -155.979869 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -559.874949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396776 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.004 local terms energy: -170.295095 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -543.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311443 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.020 local terms energy: -157.460698 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.823 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -538.568783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693493 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.003 local terms energy: -143.365682 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -539.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127439 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.002 local terms energy: -144.460305 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.662 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -531.456909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695467 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.004 local terms energy: -149.134598 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -520.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992594 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.157 local terms energy: -143.636144 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -459.838750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.417288 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.266 local terms energy: -122.559033 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -430.104288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.104288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.325208 (E_RNA) where: Base-Base interactions energy: -308.297 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.307 local terms energy: -127.721992 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.047736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302180 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.006 local terms energy: -159.923207 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -554.600524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.035375 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.343651 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.085 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -553.431977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552247 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.418 local terms energy: -158.790462 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -549.588847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831363 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.998979 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -547.607917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793704 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.000 local terms energy: -149.965596 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -534.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643554 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.213 local terms energy: -147.391224 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -532.718653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.317452 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.005 local terms energy: -148.605928 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -527.189124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765422 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.653 local terms energy: -146.510912 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.894 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -411.988013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.988013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.934778 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.229 local terms energy: -104.277527 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 3.947 (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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -442.439035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.439035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979674 (E_RNA) where: Base-Base interactions energy: -318.899 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.318 local terms energy: -130.313213 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -558.431208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.431208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605631 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.085 local terms energy: -160.943458 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -559.395710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834715 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.402 local terms energy: -158.923390 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -551.501312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075983 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.002 local terms energy: -158.560482 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -547.857316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310439 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.003 local terms energy: -153.896606 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -550.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.261696 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.017259 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -525.198798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902704 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.003 local terms energy: -144.642009 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -534.456853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995103 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.239 local terms energy: -144.734637 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -521.324168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126760 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.008 local terms energy: -147.223905 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -430.920833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.074534 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -115.972 Base-Backbone interact. energy: 1.531 local terms energy: -124.706310 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -444.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.840255 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -119.205 Base-Backbone interact. energy: 0.945 local terms energy: -120.009955 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -570.198629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225943 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.027 local terms energy: -167.245860 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.400 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -566.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898080 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -159.718068 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.290 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -553.048520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489970 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.157 local terms energy: -156.041704 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -554.753798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.023192 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.000 local terms energy: -160.637694 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -50.850 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -527.223474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587070 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.965 local terms energy: -136.574604 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -535.728400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273249 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.007 local terms energy: -146.437652 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -526.459588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.135514 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.042 local terms energy: -136.247577 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -525.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119484 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.024 local terms energy: -148.567524 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -467.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.160167 (E_RNA) where: Base-Base interactions energy: -346.213 where: short stacking energy: -130.738 Base-Backbone interact. energy: 0.307 local terms energy: -126.253524 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -394.388730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.388730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409185 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -97.990 Base-Backbone interact. energy: 0.331 local terms energy: -114.960237 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 4.020 (S_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: 461 Temperature: 0.900000 Total energy: -568.164267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407226 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.012 local terms energy: -167.882785 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.595 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -553.343158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452474 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.888128 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -557.070633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487991 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.156 local terms energy: -151.923036 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -544.569412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952619 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.066 local terms energy: -152.459746 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -50.541 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -546.713720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.948136 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.136 local terms energy: -153.550168 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -548.823865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422407 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.240 local terms energy: -156.983380 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.599 (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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -527.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460907 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.156 local terms energy: -137.382854 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -525.008909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833874 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.001 local terms energy: -140.335757 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.361 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -460.386273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447746 (E_RNA) where: Base-Base interactions energy: -339.286 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.412 local terms energy: -121.840303 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -413.832922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.456565 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.565 local terms energy: -115.216455 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -571.829894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.829894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193721 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -173.784314 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -561.794076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377592 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -164.278208 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -555.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177537 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.001 local terms energy: -155.238481 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -548.211125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547285 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.003 local terms energy: -152.579022 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -558.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567852 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.007 local terms energy: -157.511791 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -539.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840629 (E_RNA) where: Base-Base interactions energy: -383.488 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.327 local terms energy: -156.024965 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.873 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -529.570511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889210 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.001 local terms energy: -155.507920 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.190 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -526.719734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225117 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.002 local terms energy: -146.143820 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -445.078857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.061469 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.583 local terms energy: -119.075386 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -38.789 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -408.757064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594527 (E_RNA) where: Base-Base interactions energy: -298.736 where: short stacking energy: -107.992 Base-Backbone interact. energy: 0.276 local terms energy: -119.134496 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -570.168826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489837 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.013 local terms energy: -167.025476 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.898 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: 463 Temperature: 0.950000 Total energy: -561.938885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414634 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.002 local terms energy: -161.781675 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.510 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -562.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020949 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.002 local terms energy: -170.281155 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.896 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -548.275443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479678 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.001 local terms energy: -151.741070 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -550.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134973 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.382898 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -544.703648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.703648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.857282 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.002 local terms energy: -151.643070 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -530.323139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262403 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.004 local terms energy: -140.234422 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -517.702220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198794 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.160 local terms energy: -143.985116 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -451.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.193441 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -122.094 Base-Backbone interact. energy: 1.465 local terms energy: -122.058136 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -35.764 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -443.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236772 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -122.714 Base-Backbone interact. energy: 1.437 local terms energy: -129.206995 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -561.700659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899497 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.069224 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.611 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -562.710000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865888 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.006 local terms energy: -154.220082 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -556.755728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.755728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008821 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.001 local terms energy: -159.862958 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.681 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -551.812016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.970909 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.716914 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.635 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: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -547.089550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.089550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572168 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.002 local terms energy: -157.387242 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -528.531986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.531986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996705 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.005 local terms energy: -135.561460 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -532.982120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171521 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.001 local terms energy: -150.620831 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -523.376703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168450 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.002 local terms energy: -143.523302 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.101 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -442.301325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.301325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.092783 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -121.706 Base-Backbone interact. energy: 0.911 local terms energy: -125.754808 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 7.791 (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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -436.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.792183 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.318 local terms energy: -119.545786 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -552.959032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055768 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.051 local terms energy: -151.235323 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -564.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631474 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.003 local terms energy: -158.470557 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.131 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -553.309299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.309299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540037 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.001 local terms energy: -152.769699 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -554.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792545 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.175 local terms energy: -161.570093 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.635 (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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -544.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386537 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.006 local terms energy: -156.223181 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.230 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -538.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652262 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.002 local terms energy: -138.158980 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.151 (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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -526.818546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.818546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276363 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.005 local terms energy: -141.434384 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.696 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -523.037527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701021 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.052 local terms energy: -149.931846 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -447.495641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.495641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433599 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -126.394 Base-Backbone interact. energy: 1.104 local terms energy: -123.992626 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -480.642625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.642625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640694 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.591 local terms energy: -132.486463 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -41.082 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -574.468453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809877 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.122 local terms energy: -167.769827 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -562.184276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448084 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.391 local terms energy: -166.350771 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -561.366264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695503 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.673 local terms energy: -157.431305 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -543.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972730 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.616 local terms energy: -148.716783 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.458 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -544.329385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652607 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.122 local terms energy: -144.979476 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -537.728748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093140 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.006 local terms energy: -156.986799 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -541.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040900 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.160 local terms energy: -158.870092 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -506.883601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.883601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728231 (E_RNA) where: Base-Base interactions energy: -367.309 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.827 local terms energy: -139.592615 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -458.314209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917799 (E_RNA) where: Base-Base interactions energy: -350.482 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.768 local terms energy: -113.668206 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -421.913503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.828119 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -123.948 Base-Backbone interact. energy: 3.098 local terms energy: -128.797909 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -566.390695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605337 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.012 local terms energy: -154.435407 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.969 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -560.416175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823731 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.322771 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -557.493918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670662 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.014 local terms energy: -155.869727 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -550.716842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989111 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.030 local terms energy: -148.208219 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -51.216 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -544.153032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551831 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.002 local terms energy: -152.547399 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -541.234678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354486 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.002 local terms energy: -152.577980 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.045 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -531.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590465 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.053 local terms energy: -151.695778 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -506.650018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.281265 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.016 local terms energy: -141.050276 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -439.701074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.030810 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.589 local terms energy: -125.035090 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -428.007506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.007506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303351 (E_RNA) where: Base-Base interactions energy: -311.292 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.715 local terms energy: -119.297162 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -571.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993627 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.294 local terms energy: -162.076886 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -566.347252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517029 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.000 local terms energy: -159.223198 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.501 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: 468 Temperature: 1.000000 Total energy: -565.942388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.488108 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.001 local terms energy: -169.870765 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -536.245510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912974 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.039 local terms energy: -144.403109 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -547.753852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292751 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.002 local terms energy: -158.629717 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -536.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216935 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.001 local terms energy: -148.435008 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.621 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -522.251317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.826106 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.008 local terms energy: -142.550555 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -515.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748079 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.001 local terms energy: -134.846473 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -451.057396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.057396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.649058 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.033 local terms energy: -128.680354 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.426 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -431.956090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.956090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.907830 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.293 local terms energy: -120.049721 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -576.917819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232440 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.281 local terms energy: -162.956837 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -51.052 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -564.913074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043763 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.605477 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.417 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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -555.312238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740790 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.001 local terms energy: -160.017779 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.444878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.444878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989752 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.045 local terms energy: -152.979922 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.802718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455045 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.123 local terms energy: -145.389745 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -534.943121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.943121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542672 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.001 local terms energy: -147.123795 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -522.791685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.791685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857569 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.291 local terms energy: -143.737674 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -513.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578748 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.026 local terms energy: -138.725564 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -46.490 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -430.497071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.109157 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.259 local terms energy: -120.016193 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 8.612 (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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -415.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.591113 (E_RNA) where: Base-Base interactions energy: -313.164 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.337 local terms energy: -107.856430 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -575.586343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716590 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -166.471416 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.542 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -566.622178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394514 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -169.918714 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.760 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -568.871586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352011 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.239 local terms energy: -167.326015 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -534.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005103 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.001 local terms energy: -145.348315 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -542.000747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149573 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.213 local terms energy: -155.328446 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -534.192479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674093 (E_RNA) where: Base-Base interactions energy: -383.429 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.011 local terms energy: -151.233871 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -524.090272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.090272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.275171 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.178 local terms energy: -137.034957 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -50.795 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -520.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983802 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.002 local terms energy: -147.383349 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.451 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -459.922073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.922073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.092011 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.803 local terms energy: -124.903687 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -413.069862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.069862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226873 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -99.538 Base-Backbone interact. energy: 2.582 local terms energy: -115.828924 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -577.607180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985719 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -166.497073 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -568.361937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660673 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.548956 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.176 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -559.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554337 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.162 local terms energy: -157.895645 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -548.295635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283597 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.129 local terms energy: -158.095197 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.232 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -527.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008055 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.166 local terms energy: -142.532934 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -534.381818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098233 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.029 local terms energy: -145.977912 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -540.203629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337715 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.010 local terms energy: -154.680053 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.673 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -532.447589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096391 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.009 local terms energy: -153.075436 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -444.241433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.241433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.073274 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -112.561 Base-Backbone interact. energy: 0.133 local terms energy: -113.536279 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -425.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.889616 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -117.264 Base-Backbone interact. energy: 1.054 local terms energy: -120.637314 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -574.897923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994361 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.813436 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -567.076331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255829 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.157 local terms energy: -160.318268 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -557.687155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033589 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.005 local terms energy: -162.014575 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.982 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -547.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916620 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.012 local terms energy: -150.187310 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -536.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451567 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.127 local terms energy: -142.911396 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.257 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -517.203796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648189 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.002 local terms energy: -141.138503 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -526.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.863087 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.010 local terms energy: -138.783826 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -45.952 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -530.923432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.923432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652986 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.001 local terms energy: -142.730372 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -441.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.460974 (E_RNA) where: Base-Base interactions energy: -335.016 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.077 local terms energy: -109.368793 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -431.642091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.642091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.490661 (E_RNA) where: Base-Base interactions energy: -325.454 where: short stacking energy: -104.866 Base-Backbone interact. energy: 2.843 local terms energy: -114.879165 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 5.849 (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: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -573.123093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447356 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.145554 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -563.203392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630133 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.004 local terms energy: -166.584289 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.730 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -562.591883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128038 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.043 local terms energy: -162.455238 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.901 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -548.144356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378944 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.000 local terms energy: -152.529960 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -550.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570675 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.005 local terms energy: -163.568921 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -539.887665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.083168 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.001 local terms energy: -145.543607 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -519.100312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.100312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361815 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.182 local terms energy: -146.834534 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -526.329587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295550 (E_RNA) where: Base-Base interactions energy: -382.646 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.002 local terms energy: -144.647250 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -47.523 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -450.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.574350 (E_RNA) where: Base-Base interactions energy: -325.600 where: short stacking energy: -117.265 Base-Backbone interact. energy: -0.416 local terms energy: -126.558943 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -426.692780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.692780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.847825 (E_RNA) where: Base-Base interactions energy: -312.986 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.895 local terms energy: -116.756285 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -36.002 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -567.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543424 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.014 local terms energy: -157.866207 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.630 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -559.719370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924453 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -163.967250 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -562.705069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.457330 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.001 local terms energy: -170.574920 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.220 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -545.010456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138932 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.002 local terms energy: -151.214829 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -547.094863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234333 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.239 local terms energy: -150.370680 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -542.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416260 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.012 local terms energy: -151.670531 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -46.809 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: 474 Temperature: 1.200000 Total energy: -524.753565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.753565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428863 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.050 local terms energy: -125.688038 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -519.151177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.497922 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.062 local terms energy: -142.470561 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -449.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.901282 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.652 local terms energy: -127.994549 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -423.276815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.276815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.738579 (E_RNA) where: Base-Base interactions energy: -316.072 where: short stacking energy: -115.268 Base-Backbone interact. energy: 0.084 local terms energy: -113.750176 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 6.462 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -563.544418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.544418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736422 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.690234 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -565.196140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415686 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.004 local terms energy: -152.177318 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -561.654363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930924 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.003 local terms energy: -162.353021 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -547.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944940 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.000 local terms energy: -159.845636 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -545.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199790 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.000897 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -536.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071301 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.003 local terms energy: -143.973847 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.520 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: 475 Temperature: 1.200000 Total energy: -528.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567465 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.043 local terms energy: -144.501482 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -507.447368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.447368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787040 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.099 local terms energy: -140.180309 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -452.398787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.911518 (E_RNA) where: Base-Base interactions energy: -330.180 where: short stacking energy: -114.441 Base-Backbone interact. energy: 0.610 local terms energy: -125.341255 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.021 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -430.829008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.829008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.680985 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -98.804 Base-Backbone interact. energy: 2.367 local terms energy: -125.850534 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -33.087 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -566.926711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036285 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.163034 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.947 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: 476 Temperature: 0.950000 Total energy: -559.567855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304700 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.001 local terms energy: -153.797233 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -557.097121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253437 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.714726 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -561.520076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162680 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.427 local terms energy: -157.907102 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.755 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -546.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564091 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.010 local terms energy: -146.419745 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -535.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151172 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.018 local terms energy: -153.691164 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -510.628016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.628016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869715 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.355 local terms energy: -138.608319 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.279 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -536.576927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809461 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.003 local terms energy: -141.783743 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -457.070983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634157 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.040 local terms energy: -129.767804 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -423.368279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016815 (E_RNA) where: Base-Base interactions energy: -312.971 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.176 local terms energy: -115.869930 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 5.649 (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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -559.996324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195796 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.212 local terms energy: -153.018831 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -563.342154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562174 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.003 local terms energy: -163.160915 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -559.605519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742387 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.000 local terms energy: -152.807989 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -544.504669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.915136 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.001 local terms energy: -139.979631 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -535.629710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820968 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.002 local terms energy: -140.994263 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -537.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145606 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.011 local terms energy: -149.849830 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -525.424897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.764756 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.041 local terms energy: -144.164493 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -525.446521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158007 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.004 local terms energy: -149.470166 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -442.534753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.472736 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.637 local terms energy: -118.994313 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -418.416912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.416912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.687404 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -100.584 Base-Backbone interact. energy: 1.240 local terms energy: -112.211090 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -567.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811232 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.004 local terms energy: -150.708368 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.337 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -574.215738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466612 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.291 local terms energy: -166.864192 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -545.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977920 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.006 local terms energy: -146.309321 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -551.108182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468789 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.479 local terms energy: -155.120059 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -540.414645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823304 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.175202 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -531.273506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910783 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.002 local terms energy: -153.281504 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -530.498125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.498125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908219 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.001 local terms energy: -145.300672 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -517.700004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.700004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.181134 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.009 local terms energy: -146.022682 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.921 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -441.205301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615339 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.373 local terms energy: -123.438935 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -437.513415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.513415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.770542 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.073 local terms energy: -118.603570 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 7.257 (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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -565.224915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621658 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.199992 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.736 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -559.614130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837373 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.122 local terms energy: -158.810665 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -559.067923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462058 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.419744 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.857 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -559.248991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555873 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.002 local terms energy: -155.770904 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -548.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255131 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.001 local terms energy: -149.561763 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -545.527785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852147 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.002 local terms energy: -143.688012 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -529.986916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.986916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420576 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.003 local terms energy: -152.351753 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -522.567521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062487 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.006 local terms energy: -130.076531 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -43.406 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -445.641891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.944492 (E_RNA) where: Base-Base interactions energy: -324.312 where: short stacking energy: -112.908 Base-Backbone interact. energy: 4.570 local terms energy: -127.202967 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -34.393 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -450.666133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.666133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.603972 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.717 local terms energy: -118.031691 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -572.922032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.175908 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.011 local terms energy: -162.566801 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.197 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -565.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510028 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.001 local terms energy: -161.239840 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -545.217155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482411 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.390 local terms energy: -151.856441 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -543.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953334 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.003 local terms energy: -158.158591 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.917 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -545.660637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446703 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.733844 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.726 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -539.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.141921 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.002 local terms energy: -157.344075 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.059 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -532.395890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051254 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.001 local terms energy: -137.001751 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -528.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685314 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.002 local terms energy: -146.800026 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -426.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694281 (E_RNA) where: Base-Base interactions energy: -307.791 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.501 local terms energy: -120.402739 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -439.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919621 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.404 local terms energy: -120.576385 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -573.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432679 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.002 local terms energy: -159.275312 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.003 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: 481 Temperature: 0.950000 Total energy: -553.141755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.141755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274672 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.001 local terms energy: -157.503028 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.133 (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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -560.427235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571409 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.001 local terms energy: -160.528201 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -547.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.724991 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.004 local terms energy: -156.965490 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -548.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.295694 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.002 local terms energy: -147.380246 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -48.715 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -531.767583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136158 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.041 local terms energy: -153.774902 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -528.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185340 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.003 local terms energy: -139.189763 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -524.363223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089272 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -143.698 Base-Backbone interact. energy: 0.273 local terms energy: -147.019508 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -432.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724416 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.483 local terms energy: -117.846238 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -29.161 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -452.133811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.133811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.623484 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -119.550 Base-Backbone interact. energy: 1.459 local terms energy: -120.850808 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -37.466 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -570.024559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428721 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.003 local terms energy: -159.161662 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.533 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -561.098770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669801 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.042 local terms energy: -161.969949 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -550.411736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617786 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.126 local terms energy: -153.533455 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -551.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130824 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.004 local terms energy: -160.517146 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -543.283786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644796 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.001 local terms energy: -151.742406 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -536.937603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.937603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697787 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -151.400 Base-Backbone interact. energy: 0.049 local terms energy: -140.769435 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -47.764 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -534.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510260 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.006 local terms energy: -157.536361 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.746 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -526.268415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.224278 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.024 local terms energy: -144.894810 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -455.925671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.925671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.051226 (E_RNA) where: Base-Base interactions energy: -322.159 where: short stacking energy: -117.041 Base-Backbone interact. energy: 0.478 local terms energy: -136.369486 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -442.382054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.382054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.662932 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.423 local terms energy: -120.164541 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -568.157819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480198 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.006 local terms energy: -172.955985 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -560.488669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778807 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.003 local terms energy: -158.917955 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.330 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: 483 Temperature: 1.000000 Total energy: -555.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509113 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.094 local terms energy: -150.660740 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -545.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776138 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.003 local terms energy: -157.204548 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -548.448144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568358 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.000 local terms energy: -157.539240 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -548.048340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376031 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.332203 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -526.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690762 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.021 local terms energy: -151.395883 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -506.266518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785680 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.011 local terms energy: -138.165395 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -435.603906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.603906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.359133 (E_RNA) where: Base-Base interactions energy: -300.389 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.172 local terms energy: -141.797948 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -421.434034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.744262 (E_RNA) where: Base-Base interactions energy: -313.868 where: short stacking energy: -113.660 Base-Backbone interact. energy: 1.268 local terms energy: -115.143948 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -570.358989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503121 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.004 local terms energy: -163.122323 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -564.258734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595508 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.000 local terms energy: -159.693785 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -562.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589322 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.642594 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -547.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869449 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -151.615 Base-Backbone interact. energy: 0.235 local terms energy: -153.964023 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -50.479 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -545.574216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.873140 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.011 local terms energy: -158.270824 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -536.195407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603659 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.001 local terms energy: -147.516071 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -507.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.492145 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.004 local terms energy: -142.613924 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -521.402127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.402127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002891 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.003 local terms energy: -142.084158 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -401.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782308 (E_RNA) where: Base-Base interactions energy: -294.605 where: short stacking energy: -106.710 Base-Backbone interact. energy: 0.500 local terms energy: -113.677447 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -417.812200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.812200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.756473 (E_RNA) where: Base-Base interactions energy: -323.499 where: short stacking energy: -117.439 Base-Backbone interact. energy: 5.524 local terms energy: -103.781563 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 3.944 (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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -570.062753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243996 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.122 local terms energy: -162.861209 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.376 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -566.478851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197258 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.279135 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.436 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -560.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785279 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -154.145 Base-Backbone interact. energy: 0.031 local terms energy: -159.779437 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -544.493419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514617 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.001 local terms energy: -144.125769 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -517.522828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998539 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.019 local terms energy: -145.371215 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -524.933146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538225 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.043 local terms energy: -138.912003 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -532.088854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329672 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.002 local terms energy: -151.783354 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -522.069238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.069238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034645 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.064 local terms energy: -142.738505 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -395.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.843919 (E_RNA) where: Base-Base interactions energy: -290.665 where: short stacking energy: -100.701 Base-Backbone interact. energy: 0.131 local terms energy: -113.310133 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 7.970 (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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -444.564856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.564856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.571350 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -112.216 Base-Backbone interact. energy: 0.885 local terms energy: -128.556393 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -564.900644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144317 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.001 local terms energy: -156.095681 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.577 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -560.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481996 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.008 local terms energy: -152.104567 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.794 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -556.663519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799295 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.002 local terms energy: -157.428197 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -553.673525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956514 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.156 local terms energy: -158.780319 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.859 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -522.324678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404470 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.295 local terms energy: -146.515759 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -516.348967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894327 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.008 local terms energy: -138.287439 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -535.672380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075092 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.009 local terms energy: -159.317471 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -519.831046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.831046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468133 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.009 local terms energy: -132.949923 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -467.431762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496135 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.320 local terms energy: -131.865307 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.064 (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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -373.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387289 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.756 local terms energy: -94.352629 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 15.086 (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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -567.966581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161494 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.002 local terms energy: -165.861910 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -560.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746748 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.293 local terms energy: -162.904758 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -548.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485915 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.239 local terms energy: -152.710096 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.231 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -547.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752982 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.004 local terms energy: -150.875229 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -536.794993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210454 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.240 local terms energy: -146.741960 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -551.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565792 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.003 local terms energy: -166.548431 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -519.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037519 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.005 local terms energy: -145.238461 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -520.174613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650184 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.011 local terms energy: -146.739293 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.824 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -447.852016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.757939 (E_RNA) where: Base-Base interactions energy: -330.877 where: short stacking energy: -113.387 Base-Backbone interact. energy: 0.530 local terms energy: -119.411147 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.072 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -380.135340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427170 (E_RNA) where: Base-Base interactions energy: -291.977 where: short stacking energy: -97.186 Base-Backbone interact. energy: 1.723 local terms energy: -96.173051 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -562.681346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941898 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.002 local terms energy: -158.583251 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.169 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -571.042819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301798 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -165.632583 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -562.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467034 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.006 local terms energy: -166.695947 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.662 (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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -554.896331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.162626 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.004 local terms energy: -156.059589 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.211 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -549.390778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046901 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.002 local terms energy: -156.810632 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -528.082106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306682 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.224 local terms energy: -150.225205 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -528.600584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.184879 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.005 local terms energy: -145.277334 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -505.012773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.430675 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.004 local terms energy: -136.087712 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -46.408 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -443.372206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.838730 (E_RNA) where: Base-Base interactions energy: -316.494 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.109 local terms energy: -129.235468 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -33.499 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -363.275664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705357 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.513 local terms energy: -100.727101 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 8.430 (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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -573.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272830 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.000 local terms energy: -167.972480 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.952 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -572.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156117 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.041 local terms energy: -163.055704 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.255 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: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -552.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915919 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -153.451019 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -554.894412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199216 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.001 local terms energy: -151.083163 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -543.780955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637663 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.001 local terms energy: -152.013248 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.769 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -514.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715088 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.108 local terms energy: -138.651146 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -536.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551910 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.043 local terms energy: -148.340903 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -452.904416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.904416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.224217 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.012 local terms energy: -124.642507 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -506.944907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.471567 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.206 local terms energy: -137.272417 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -338.923336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.696178 (E_RNA) where: Base-Base interactions energy: -243.530 where: short stacking energy: -87.185 Base-Backbone interact. energy: -1.046 local terms energy: -104.119945 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -576.099047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379289 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.000 local terms energy: -164.115878 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -565.641087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172735 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.000 local terms energy: -173.801681 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.642 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -551.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231586 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.001 local terms energy: -158.254930 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -547.137012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503321 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.214 local terms energy: -143.792388 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -533.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768610 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.027 local terms energy: -149.846209 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -548.053530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486600 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.000 local terms energy: -153.037921 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -536.221260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724489 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.212 local terms energy: -153.749506 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -473.433839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.433839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821511 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -126.973 Base-Backbone interact. energy: 1.868 local terms energy: -136.631160 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -36.455 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -508.611992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080436 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.020 local terms energy: -143.327830 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.705 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -339.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.458020 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.720 local terms energy: -113.304387 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 11.064 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -573.715066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896661 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.369344 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -562.403757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601273 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.500040 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -560.227738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519213 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.130 local terms energy: -164.721179 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -549.290334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828009 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.211 local terms energy: -153.419759 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -545.898975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142386 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.416 local terms energy: -145.465387 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -539.878776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425327 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.124 local terms energy: -152.736962 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.393 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -536.394784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000701 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.394 local terms energy: -152.265665 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -522.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043662 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -141.341 Base-Backbone interact. energy: 0.376 local terms energy: -141.000115 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -463.704481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.704481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.367195 (E_RNA) where: Base-Base interactions energy: -351.343 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.023 local terms energy: -116.001311 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.663 (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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -337.174664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.174664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.439715 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.803 local terms energy: -105.918515 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 15.265 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -571.808720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059425 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.005 local terms energy: -168.298834 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.023 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: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -565.750759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211316 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.213 local terms energy: -159.693855 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -557.969398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367992 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.717 local terms energy: -156.439315 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -552.901593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072712 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.001 local terms energy: -151.322880 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -544.672304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928085 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.007 local terms energy: -154.536624 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -522.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218560 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.016 local terms energy: -143.301356 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -517.437121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988385 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.004 local terms energy: -127.373448 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -515.327763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016425 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.001 local terms energy: -136.537918 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -49.224 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -475.201621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.201621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.762787 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -126.766 Base-Backbone interact. energy: 1.396 local terms energy: -131.197351 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.561 (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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -357.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.761323 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -88.041 Base-Backbone interact. energy: -2.213 local terms energy: -99.762593 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 12.072 (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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -573.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636015 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.000 local terms energy: -165.835837 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.611 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: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -559.274631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603663 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.412290 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -565.940971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060886 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.042 local terms energy: -165.995141 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -545.200569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445362 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.001 local terms energy: -153.787342 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.120 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -534.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852560 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.011 local terms energy: -143.323292 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.105 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -517.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499946 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.002 local terms energy: -151.050216 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -512.682998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853036 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.007 local terms energy: -136.295069 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -522.450233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.722077 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.576 local terms energy: -139.982912 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.527 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -463.057039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.057039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949227 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.472 local terms energy: -123.184536 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -357.045829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346803 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -88.980 Base-Backbone interact. energy: 0.963 local terms energy: -127.163271 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.325467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551802 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.281 local terms energy: -168.000049 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -561.822175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152845 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.124 local terms energy: -156.197743 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -552.266788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587367 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.647809 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -545.948380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280003 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.001 local terms energy: -153.594055 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.125 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -534.593305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111823 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.011 local terms energy: -154.722074 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.447 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -525.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.673656 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.173 local terms energy: -131.625402 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -535.544340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455041 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.959258 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -513.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.098664 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.125 local terms energy: -143.757797 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -469.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.235753 (E_RNA) where: Base-Base interactions energy: -334.375 where: short stacking energy: -121.341 Base-Backbone interact. energy: 0.656 local terms energy: -140.516440 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -334.325620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.325620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440932 (E_RNA) where: Base-Base interactions energy: -238.770 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.348 local terms energy: -106.322692 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 11.115 (S_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: -574.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319928 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.575 local terms energy: -167.574503 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -566.625837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964202 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.005 local terms energy: -161.620804 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -556.887562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292305 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.987548 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.114 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -533.273757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650540 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.073 local terms energy: -143.822845 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -541.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015056 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.009 local terms energy: -160.152992 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -542.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.248215 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.003 local terms energy: -157.398917 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.305 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -530.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301024 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.003 local terms energy: -146.749151 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -473.673450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682222 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.465 local terms energy: -133.395425 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.558 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: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -532.459984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.794696 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -154.472 Base-Backbone interact. energy: 3.325 local terms energy: -149.742636 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -339.235890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892493 (E_RNA) where: Base-Base interactions energy: -237.822 where: short stacking energy: -76.177 Base-Backbone interact. energy: 0.854 local terms energy: -114.924321 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -560.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682557 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.006 local terms energy: -162.143965 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.097 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -559.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731438 (E_RNA) where: Base-Base interactions energy: -401.031 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.228757 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -559.185337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342655 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.157 local terms energy: -159.843368 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -541.126714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538037 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.003 local terms energy: -157.781168 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -541.033054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126016 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.003 local terms energy: -154.281037 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -533.883201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.576689 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.280 local terms energy: -143.908493 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -472.039179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.039179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.591734 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -131.218 Base-Backbone interact. energy: -1.013 local terms energy: -133.189776 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 5.553 (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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -526.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086514 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.018 local terms energy: -147.259677 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -512.671028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.671028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.906238 (E_RNA) where: Base-Base interactions energy: -370.216 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.089 local terms energy: -142.601378 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -360.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.140612 (E_RNA) where: Base-Base interactions energy: -270.598 where: short stacking energy: -92.702 Base-Backbone interact. energy: 6.544 local terms energy: -106.085935 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 10.007 (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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -568.813792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102863 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.003 local terms energy: -163.859641 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -560.514122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009393 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.003 local terms energy: -160.916386 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -562.594638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832661 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.000 local terms energy: -155.436234 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.166 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -553.459480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.901255 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.004 local terms energy: -157.855031 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.593 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -530.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236319 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.014 local terms energy: -147.636014 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -538.088957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680157 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.001 local terms energy: -153.747855 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.735 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -493.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425073 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -129.102 Base-Backbone interact. energy: 0.732 local terms energy: -139.246631 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -504.995716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.995716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375102 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.025 local terms energy: -131.849377 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.835 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: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -516.327557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.196548 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -142.889 Base-Backbone interact. energy: 1.644 local terms energy: -143.130018 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -340.074954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.877445 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.794 local terms energy: -104.544354 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -566.110387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586611 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.123 local terms energy: -159.349446 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.400 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -558.826300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993561 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.007 local terms energy: -157.232602 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -51.744 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -558.773884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364865 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.001 local terms energy: -165.442673 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.490 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: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -545.074891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985266 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.002 local terms energy: -152.734380 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -540.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574844 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.006 local terms energy: -156.475403 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.374 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -532.930437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.930437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.085639 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.018 local terms energy: -150.426688 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -525.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.411790 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.023 local terms energy: -146.945987 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -479.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761012 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -124.694 Base-Backbone interact. energy: -1.464 local terms energy: -126.567438 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -523.543634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049502 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.122 local terms energy: -145.448307 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -347.189419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.189419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.994934 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -87.459 Base-Backbone interact. energy: -1.190 local terms energy: -101.166346 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 10.806 (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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -567.469206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.469206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741974 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.157 local terms energy: -160.689737 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -575.736864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042599 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.212 local terms energy: -176.085891 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -565.814904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153129 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.003 local terms energy: -158.744722 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -555.084364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.223390 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.888785 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.139 (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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -544.573148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907328 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.298 local terms energy: -159.810907 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -530.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689095 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.076 local terms energy: -151.124002 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -526.723475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456440 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.010 local terms energy: -156.651106 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -533.910496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.460693 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.002 local terms energy: -145.922845 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -467.214136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.596092 (E_RNA) where: Base-Base interactions energy: -342.426 where: short stacking energy: -125.489 Base-Backbone interact. energy: -1.179 local terms energy: -124.990707 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -35.834 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -344.830373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.830373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.082655 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -79.276 Base-Backbone interact. energy: 1.189 local terms energy: -98.410498 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 12.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -568.552644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014945 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.045 local terms energy: -163.650220 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -569.686134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069224 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.074 local terms energy: -161.374294 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -545.855933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939312 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.004 local terms energy: -153.346564 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -548.313471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471104 (E_RNA) where: Base-Base interactions energy: -390.454 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.217 local terms energy: -159.595753 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -549.818249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342647 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.045 local terms energy: -162.157743 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -49.981 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -543.451962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811826 (E_RNA) where: Base-Base interactions energy: -391.245 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.239 local terms energy: -154.609359 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -538.063806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.063806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548665 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.243 local terms energy: -149.387037 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -510.188915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.575854 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.115 local terms energy: -140.777344 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -450.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.964302 (E_RNA) where: Base-Base interactions energy: -332.516 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.379 local terms energy: -120.069010 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 2.894 (S_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: 500 Temperature: 1.350000 Total energy: -344.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.411263 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.733 local terms energy: -98.729338 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -569.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291015 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.212881 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -570.636262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864871 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.285 local terms energy: -161.536123 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -550.853900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242296 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.575 local terms energy: -151.798434 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.401 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: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -548.038364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485078 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.008 local terms energy: -158.197194 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.625 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -543.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205693 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.003 local terms energy: -145.637555 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -532.771707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.257338 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.041 local terms energy: -146.464437 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -525.771140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315829 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.076 local terms energy: -136.129148 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.151 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: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -459.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.255203 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.530 local terms energy: -136.147945 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -503.123436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651419 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.115 local terms energy: -129.400123 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -49.480 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -337.144201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088295 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -85.308 Base-Backbone interact. energy: 0.157 local terms energy: -99.014274 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15850893 moves confirmed later: 16069192 all moves confirmed: 31920085 percent of confirmed moves: 3.990011 current total energy: -511.424645 recalc. total energy: -511.424645 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15636667 moves confirmed later: 15845161 all moves confirmed: 31481828 percent of confirmed moves: 3.935229 current total energy: -496.075088 recalc. total energy: -496.075088 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14857363 moves confirmed later: 15050471 all moves confirmed: 29907834 percent of confirmed moves: 3.738479 current total energy: -510.601022 recalc. total energy: -510.601022 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17666933 moves confirmed later: 17923330 all moves confirmed: 35590263 percent of confirmed moves: 4.448783 current total energy: -497.841349 recalc. total energy: -497.841349 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16973547 moves confirmed later: 17208659 all moves confirmed: 34182206 percent of confirmed moves: 4.272776 current total energy: -481.274428 recalc. total energy: -481.274428 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14855408 moves confirmed later: 15055226 all moves confirmed: 29910634 percent of confirmed moves: 3.738829 current total energy: -491.244736 recalc. total energy: -491.244736 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15104251 moves confirmed later: 15313297 all moves confirmed: 30417548 percent of confirmed moves: 3.802194 current total energy: -497.256745 recalc. total energy: -497.256745 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16875869 moves confirmed later: 17123211 all moves confirmed: 33999080 percent of confirmed moves: 4.249885 current total energy: -426.218048 recalc. total energy: -426.218048 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14821923 moves confirmed later: 15009820 all moves confirmed: 29831743 percent of confirmed moves: 3.728968 current total energy: -449.002163 recalc. total energy: -449.002163 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16355844 moves confirmed later: 16587060 all moves confirmed: 32942904 percent of confirmed moves: 4.117863 current total energy: -267.950055 recalc. total energy: -267.950055 out arg RESULTS//1/H_1-14e951e5_01 Time of doing 8000000 iterations: 5378.802 seconds